3-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]cyclohexane-1-carboxamide

C16H31N3O — CID 62808201

IUPAC3-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]cyclohexane-1-carboxamide
SMILESNCC1CCCC(C(=O)NCCN2CCCCCC2)C1
InChIInChI=1S/C16H31N3O/c17-13-14-6-5-7-15(12-14)16(20)18-8-11-19-9-3-1-2-4-10-19/h14-15H,1-13,17H2,(H,18,20)
InChIKeyWXHFUOMNFVXMOA-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.74
Rot. Bonds5

About 3-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]cyclohexane-1-carboxamide

3-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]cyclohexane-1-carboxamide (PubChem CID 62808201) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]cyclohexane-1-carboxamide
PubChem CID62808201
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name3-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]cyclohexane-1-carboxamide
SMILESNCC1CCCC(C(=O)NCCN2CCCCCC2)C1
InChIInChI=1S/C16H31N3O/c17-13-14-6-5-7-15(12-14)16(20)18-8-11-19-9-3-1-2-4-10-19/h14-15H,1-13,17H2,(H,18,20)
InChIKeyWXHFUOMNFVXMOA-UHFFFAOYSA-N
XLogP1.74
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[2-(azepan-1-yl)ethyl]cyclopentane-1-carboxamide
CID 66008993
3-(aminomethyl)-N-propylcyclohexane-1-carboxamide
CID 62807267
N-(2-acetamidoethyl)-3-(aminomethyl)cyclohexane-1-carboxamide
CID 62806418
3-(aminomethyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclohexane-1-carboxamide
CID 62992278
3-amino-N-[2-(4-ethylpiperazin-1-yl)ethyl]cyclohexane-1-carboxamide
CID 119901784
2-[4-(aminomethyl)cyclohexyl]-N-(2-piperidin-1-ylethyl)acetamide
CID 63613064
3-(aminomethyl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]cyclohexane-1-carboxamide
CID 63899029
(2S,4S)-N-[2-(azepan-1-yl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120632718
N-(2-piperidin-1-ylethyl)piperidine-3-carboxamide
CID 54967476
4-amino-2-methyl-N-(2-piperidin-1-ylethyl)cyclohexane-1-carboxamide
CID 62782757
3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 106326768
N-(2-piperazin-1-ylethyl)cyclooctanecarboxamide
CID 65019297

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 3-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]cyclohexane-1-carboxamide (CID 62808201) is 3-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]cyclohexane-1-carboxamide is NCC1CCCC(C(=O)NCCN2CCCCCC2)C1.
What is the InChIKey of 3-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is WXHFUOMNFVXMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c17-13-14-6-5-7-15(12-14)16(20)18-8-11-19-9-3-1-2-4-10-19/h14-15H,1-13,17H2,(H,18,20).
What are the key properties of 3-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]cyclohexane-1-carboxamide?
3-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 281.44 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 62808201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).