N-[2-(aminomethyl)cyclohexyl]-4-[(2-cyclohexylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride

C22H40ClN3O2 — CID 119610772

IUPACN-[2-(aminomethyl)cyclohexyl]-4-[(2-cyclohexylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)C1CCC(NC(=O)CC2CCCCC2)CC1
InChIInChI=1S/C22H39N3O2.ClH/c23-15-18-8-4-5-9-20(18)25-22(27)17-10-12-19(13-11-17)24-21(26)14-16-6-2-1-3-7-16;/h16-20H,1-15,23H2,(H,24,26)(H,25,27);1H
InChIKeyVKXIOQWOMYVRPI-UHFFFAOYSA-N
MW414.03 g/mol
LogP3.69
Rot. Bonds6

About N-[2-(aminomethyl)cyclohexyl]-4-[(2-cyclohexylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-4-[(2-cyclohexylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 119610772) has the molecular formula C22H40ClN3O2 and a molecular weight of 414.03 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-4-[(2-cyclohexylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-4-[(2-cyclohexylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride
PubChem CID119610772
Molecular FormulaC22H40ClN3O2
Molecular Weight414.03 g/mol
Exact Mass413.28
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-4-[(2-cyclohexylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)C1CCC(NC(=O)CC2CCCCC2)CC1
InChIInChI=1S/C22H39N3O2.ClH/c23-15-18-8-4-5-9-20(18)25-22(27)17-10-12-19(13-11-17)24-21(26)14-16-6-2-1-3-7-16;/h16-20H,1-15,23H2,(H,24,26)(H,25,27);1H
InChIKeyVKXIOQWOMYVRPI-UHFFFAOYSA-N
XLogP3.69
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.03
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[2-(aminomethyl)cyclohexyl]-4-[(2-cyclohexylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-amino-2-methylpropan-2-yl)-4-[(2-cyclopentylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride
CID 119524078
N-[2-(aminomethyl)cyclohexyl]thiane-4-carboxamide
CID 119612086
N-(1-amino-2-cyclopropylpropan-2-yl)-4-[(2-cyclopentylacetyl)amino]cyclohexane-1-carboxamide
CID 119574951
N-[2-(aminomethyl)cyclopentyl]oxane-4-carboxamide;hydrochloride
CID 119600451
N-[2-(aminomethyl)cyclohexyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide;hydrochloride
CID 119611127
4-[(2-cyclopentylacetyl)amino]-N-(3-methylpiperidin-4-yl)cyclohexane-1-carboxamide
CID 120555118
N-(1-amino-2,4-dimethylpentan-2-yl)-4-[(2-cyclopentylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride
CID 119599561
3-[(2-cyclopentylacetyl)amino]cyclopentane-1-carboxylic acid
CID 66031106
4-[(2-cyclohexylacetyl)amino]-N-[2-(methylamino)ethyl]cyclohexane-1-carboxamide
CID 119502006
N-[4-[2-(aminomethyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-cyclohexylacetamide
CID 119632663
2-cyclohexyl-N-[2-(hydroxymethyl)cyclopentyl]acetamide
CID 103751275
5-[[2-[5-[(2-cycloheptylacetyl)amino]cyclooctyl]acetyl]amino]cyclooctane-1-carboxylic acid
CID 163822868

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-[(2-cyclohexylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-[(2-cyclohexylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride (CID 119610772) is N-[2-(aminomethyl)cyclohexyl]-4-[(2-cyclohexylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-4-[(2-cyclohexylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-4-[(2-cyclohexylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride is Cl.NCC1CCCCC1NC(=O)C1CCC(NC(=O)CC2CCCCC2)CC1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-4-[(2-cyclohexylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is VKXIOQWOMYVRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O2.ClH/c23-15-18-8-4-5-9-20(18)25-22(27)17-10-12-19(13-11-17)24-21(26)14-16-6-2-1-3-7-16;/h16-20H,1-15,23H2,(H,24,26)(H,25,27);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-4-[(2-cyclohexylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-4-[(2-cyclohexylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 414.03 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-4-[(2-cyclohexylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 119610772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).