4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide

C24H36N4O2 — CID 47041694

IUPAC4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)C2CC2)cc1NC(=O)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C24H36N4O2/c1-18-6-9-21(25-23(29)20-7-8-20)16-22(18)26-24(30)28-14-10-19(11-15-28)17-27-12-4-2-3-5-13-27/h6,9,16,19-20H,2-5,7-8,10-15,17H2,1H3,(H,25,29)(H,26,30)
InChIKeyAUOGHDIZOYEQSU-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.46
Rot. Bonds5

About 4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide

4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide (PubChem CID 47041694) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide
PubChem CID47041694
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Name4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)C2CC2)cc1NC(=O)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C24H36N4O2/c1-18-6-9-21(25-23(29)20-7-8-20)16-22(18)26-24(30)28-14-10-19(11-15-28)17-27-12-4-2-3-5-13-27/h6,9,16,19-20H,2-5,7-8,10-15,17H2,1H3,(H,25,29)(H,26,30)
InChIKeyAUOGHDIZOYEQSU-UHFFFAOYSA-N
XLogP4.46
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide
CID 47041657
4-(azepan-1-ylmethyl)-N-(4-methylphenyl)piperidine-1-carboxamide
CID 20907581
4-hydroxy-N-[3-[(4-hydroxypiperidine-1-carbonyl)amino]-4-methylphenyl]piperidine-1-carboxamide
CID 41296153
N-(2,5-dimethyl-4-pyridinyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 146129975
4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide
CID 20907587
(3R)-N-(3-acetamido-4-methylphenyl)-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
CID 94197165
N-[3-(cyclopentanecarbonylamino)-4-methylphenyl]-4,4-difluoropiperidine-1-carboxamide
CID 118785738
N-[3-(cyclopentanecarbonylamino)-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 74242754
N-(2,5-dimethylphenyl)-4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]piperidine-1-carboxamide
CID 92731340
ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 6625829
N-(2-methoxyphenyl)-4-(piperidin-1-ylmethyl)piperidine-1-carboxamide
CID 126459311
N-(4-acetamidophenyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 86800649

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide (CID 47041694) is 4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide is Cc1ccc(NC(=O)C2CC2)cc1NC(=O)N1CCC(CN2CCCCCC2)CC1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide?
The InChIKey is AUOGHDIZOYEQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-18-6-9-21(25-23(29)20-7-8-20)16-22(18)26-24(30)28-14-10-19(11-15-28)17-27-12-4-2-3-5-13-27/h6,9,16,19-20H,2-5,7-8,10-15,17H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide?
4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide has a molecular weight of 412.58 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide is sourced from PubChem (CID 47041694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).