3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide

C21H33N3O — CID 119867333

IUPAC3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESNC1CCCC(C(=O)NCc2cccc(CN3CCCCCC3)c2)C1
InChIInChI=1S/C21H33N3O/c22-20-10-6-9-19(14-20)21(25)23-15-17-7-5-8-18(13-17)16-24-11-3-1-2-4-12-24/h5,7-8,13,19-20H,1-4,6,9-12,14-16,22H2,(H,23,25)
InChIKeyCIQLBYGXQKQBBI-UHFFFAOYSA-N
MW343.51 g/mol
LogP3.20
Rot. Bonds5

About 3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide

3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 119867333) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is 3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide
PubChem CID119867333
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESNC1CCCC(C(=O)NCc2cccc(CN3CCCCCC3)c2)C1
InChIInChI=1S/C21H33N3O/c22-20-10-6-9-19(14-20)21(25)23-15-17-7-5-8-18(13-17)16-24-11-3-1-2-4-12-24/h5,7-8,13,19-20H,1-4,6,9-12,14-16,22H2,(H,23,25)
InChIKeyCIQLBYGXQKQBBI-UHFFFAOYSA-N
XLogP3.20
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,3S)-3-amino-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide
CID 74246620
3-amino-N-benzylcyclohexane-1-carboxamide;hydrochloride
CID 119669914
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43917396
N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119847231
1-[(4-methylphenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917625
3-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]cyclohexane-1-carboxamide;trihydrochloride
CID 119900981
3-amino-N-[(3-phenoxyphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119732512
1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917480
(3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 125074145
1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133190377
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43917450
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 119867361

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide (CID 119867333) is 3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide is NC1CCCC(C(=O)NCc2cccc(CN3CCCCCC3)c2)C1.
What is the InChIKey of 3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is CIQLBYGXQKQBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c22-20-10-6-9-19(14-20)21(25)23-15-17-7-5-8-18(13-17)16-24-11-3-1-2-4-12-24/h5,7-8,13,19-20H,1-4,6,9-12,14-16,22H2,(H,23,25).
What are the key properties of 3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide?
3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 343.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 119867333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).