1-amino-N-benzyl-N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide

C17H23N3O — CID 64554419

IUPAC1-amino-N-benzyl-N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide
SMILESCC1CCCC(N)(C(=O)N(CC#N)Cc2ccccc2)C1
InChIInChI=1S/C17H23N3O/c1-14-6-5-9-17(19,12-14)16(21)20(11-10-18)13-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9,11-13,19H2,1H3
InChIKeyBOTJXSSVQZSFNH-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.45
Rot. Bonds4

About 1-amino-N-benzyl-N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide

1-amino-N-benzyl-N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide (PubChem CID 64554419) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-amino-N-benzyl-N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-benzyl-N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide
PubChem CID64554419
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-amino-N-benzyl-N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide
SMILESCC1CCCC(N)(C(=O)N(CC#N)Cc2ccccc2)C1
InChIInChI=1S/C17H23N3O/c1-14-6-5-9-17(19,12-14)16(21)20(11-10-18)13-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9,11-13,19H2,1H3
InChIKeyBOTJXSSVQZSFNH-UHFFFAOYSA-N
XLogP2.45
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

1-(aminomethyl)-N-benzyl-N-(cyanomethyl)cyclobutane-1-carboxamide
CID 115448218
1-(aminomethyl)-N-benzyl-N-(cyanomethyl)cyclopropane-1-carboxamide
CID 115452974
1-amino-N,3-dimethyl-N-[(3-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 64551887
1-amino-N,3-dimethyl-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 64551039
N-benzyl-N-(cyanomethyl)cyclopropanecarboxamide
CID 61035902
1-amino-N-butyl-3-methyl-N-phenylcyclohexane-1-carboxamide
CID 64584223
1-amino-N-benzyl-N-[2-(dimethylamino)ethyl]cyclobutane-1-carboxamide
CID 81172115
2-[(1-amino-3-methylcyclohexanecarbonyl)-methylamino]acetic acid
CID 64555060
1-amino-N,3-dimethyl-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide
CID 64550653
1-amino-N-cyclopropyl-3-methyl-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide
CID 64551877
1-amino-N-benzyl-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
CID 54870816
1-amino-3-methyl-N,N-dipentylcyclohexane-1-carboxamide
CID 64549829

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-benzyl-N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide?
The IUPAC name of 1-amino-N-benzyl-N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide (CID 64554419) is 1-amino-N-benzyl-N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-amino-N-benzyl-N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for 1-amino-N-benzyl-N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide is CC1CCCC(N)(C(=O)N(CC#N)Cc2ccccc2)C1.
What is the InChIKey of 1-amino-N-benzyl-N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide?
The InChIKey is BOTJXSSVQZSFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-14-6-5-9-17(19,12-14)16(21)20(11-10-18)13-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9,11-13,19H2,1H3.
What are the key properties of 1-amino-N-benzyl-N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide?
1-amino-N-benzyl-N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide has a molecular weight of 285.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-benzyl-N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 64554419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).