1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid

C16H28N2O3 — CID 115442641

IUPAC1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)C2CCCCCN2)(C(=O)O)CC1
InChIInChI=1S/C16H28N2O3/c1-12-6-8-16(9-7-12,15(20)21)11-18-14(19)13-5-3-2-4-10-17-13/h12-13,17H,2-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyMHEIJOFGQYCTBN-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.92
Rot. Bonds4

About 1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid

1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 115442641) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID115442641
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)C2CCCCCN2)(C(=O)O)CC1
InChIInChI=1S/C16H28N2O3/c1-12-6-8-16(9-7-12,15(20)21)11-18-14(19)13-5-3-2-4-10-17-13/h12-13,17H,2-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyMHEIJOFGQYCTBN-UHFFFAOYSA-N
XLogP1.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 104901353
4-methyl-1-[[(4-methylpiperidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 114424364
4-[[[(2R)-piperidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 104914473
N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]piperidine-2-carboxamide;hydrochloride
CID 119325049
4-methyl-1-[[(2-methylpiperidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106740478
N-[[1-(hydroxymethyl)cyclopentyl]methyl]piperidine-2-carboxamide
CID 113293938
(2S)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]piperidine-2-carboxamide
CID 104914457
N-[(1-propan-2-ylcyclopropyl)methyl]azocane-2-carboxamide
CID 114240294
4-methyl-1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115442616
(2S)-N-[[1-(dimethylamino)cyclohexyl]methyl]piperidine-2-carboxamide;hydrochloride
CID 119682228
1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid
CID 82918104
(2S)-N-[(2-methyloxolan-2-yl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119782231

Frequently Asked Questions

What is the IUPAC name of 1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid (CID 115442641) is 1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(CNC(=O)C2CCCCCN2)(C(=O)O)CC1.
What is the InChIKey of 1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is MHEIJOFGQYCTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-12-6-8-16(9-7-12,15(20)21)11-18-14(19)13-5-3-2-4-10-17-13/h12-13,17H,2-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 115442641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).