NP-MRD: Showing NP-Card for Ethyl menthane carboxamide (NP0337497)

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Record Information

Version

2.0

Created at

2024-09-11 11:07:02 UTC

Updated at

2024-09-11 11:07:02 UTC

NP-MRD ID

NP0337497

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ethyl menthane carboxamide

Description

Ethyl menthane carboxamide belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review a small amount of articles have been published on Ethyl menthane carboxamide.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262313392D          

 15 15  0  0  0  0            999 V2000
   -0.7131   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337497

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCNC(=O)C1CC(C)CCC1C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15)

> <INCHI_KEY>
VUNOFAIHSALQQH-UHFFFAOYNA-N

> <FORMULA>
C13H25NO

> <MOLECULAR_WEIGHT>
211.349

> <EXACT_MASS>
211.193614429

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.11542972121082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide

> <JCHEM_LOGP>
2.9693238639999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.453944065599764

> <JCHEM_PKA_STRONGEST_BASIC>
-0.04181009079480536

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
63.5602

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethyl menthane carboxamide

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.331  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.331  -1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.001  -2.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.331  -1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.331  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.001   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.001   1.924   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.331   2.694   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       1.331   2.694   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.666   0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.666   1.924   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.666  -2.694   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.666   1.924   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   2.694   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   14                                                       
CONECT    9    7                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2                                                            
CONECT   14    8   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₂₅NO

Average Mass

211.3490 Da

Monoisotopic Mass

211.19361 Da

IUPAC Name

N-ethyl-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide

Traditional Name

ethyl menthane carboxamide

CAS Registry Number

Not Available

SMILES

CCNC(=O)C1CC(C)CCC1C(C)C

InChI Identifier

InChI=1/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15)

InChI Key

VUNOFAIHSALQQH-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.97	ChemAxon
pKa (Strongest Acidic)	16.45	ChemAxon
pKa (Strongest Basic)	-0.042	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	63.56 m³·mol⁻¹	ChemAxon
Polarizability	26.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ethyl menthane carboxamide (NP0337497)

MOL for NP0337497 (Ethyl menthane carboxamide)

3D MOL for NP0337497 (Ethyl menthane carboxamide)

3D SDF for NP0337497 (Ethyl menthane carboxamide)

3D-SDF for NP0337497 (Ethyl menthane carboxamide)

PDB for NP0337497 (Ethyl menthane carboxamide)

3D PDB for NP0337497 (Ethyl menthane carboxamide)

SMILES for NP0337497 (Ethyl menthane carboxamide)

INCHI for NP0337497 (Ethyl menthane carboxamide)

Structure for NP0337497 (Ethyl menthane carboxamide)

3D Structure for NP0337497 (Ethyl menthane carboxamide)