4-[2-[[(3S)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-(4-methylphenyl)piperidine-1-carboxamide

C25H40N4O2 — CID 95065270

IUPAC4-[2-[[(3S)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-(4-methylphenyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(CC(=O)NCC[C@H](C)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C25H40N4O2/c1-20-7-9-23(10-8-20)27-25(31)29-17-12-22(13-18-29)19-24(30)26-14-11-21(2)28-15-5-3-4-6-16-28/h7-10,21-22H,3-6,11-19H2,1-2H3,(H,26,30)(H,27,31)/t21-/m0/s1
InChIKeyZHPPKEYREZCVIR-NRFANRHFSA-N
MW428.62 g/mol
LogP4.40
Rot. Bonds7

About 4-[2-[[(3S)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-(4-methylphenyl)piperidine-1-carboxamide

4-[2-[[(3S)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-(4-methylphenyl)piperidine-1-carboxamide (PubChem CID 95065270) has the molecular formula C25H40N4O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is 4-[2-[[(3S)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-(4-methylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[(3S)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-(4-methylphenyl)piperidine-1-carboxamide
PubChem CID95065270
Molecular FormulaC25H40N4O2
Molecular Weight428.62 g/mol
Exact Mass428.32
IUPAC Name4-[2-[[(3S)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-(4-methylphenyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(CC(=O)NCC[C@H](C)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C25H40N4O2/c1-20-7-9-23(10-8-20)27-25(31)29-17-12-22(13-18-29)19-24(30)26-14-11-21(2)28-15-5-3-4-6-16-28/h7-10,21-22H,3-6,11-19H2,1-2H3,(H,26,30)(H,27,31)/t21-/m0/s1
InChIKeyZHPPKEYREZCVIR-NRFANRHFSA-N
XLogP4.40
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[[(3S)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-(4-methylphenyl)piperidine-1-carboxamide with MolForge

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Related Compounds

4-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-phenylpiperidine-1-carboxamide
CID 95065266
N-(4-methylphenyl)-4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]piperidine-1-carboxamide
CID 52998822
N-(4-methylphenyl)-4-[2-oxo-2-(propylamino)ethyl]piperidine-1-carboxamide
CID 52998818
N-cyclohexyl-4-[2-oxo-2-[[(3R)-3-pyrrolidin-1-ylbutyl]amino]ethyl]piperidine-1-carboxamide
CID 95065264
2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
CID 92888158
N-(4-methylphenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 53033008
4-(azepan-1-ylmethyl)-N-(4-methylphenyl)piperidine-1-carboxamide
CID 20907581
N-(4-methylphenyl)-4-[2-oxo-2-(1-phenylethylamino)ethyl]piperidine-1-carboxamide
CID 52998819
N-(4-methylphenyl)-4-[2-(2-methylpropanoylamino)ethyl]piperidine-1-carboxamide
CID 91903591
4-(hydroxymethyl)-N-(3-piperidin-1-ylbutyl)piperidine-1-carboxamide
CID 84601030
4-[2-(cyclobutanecarbonylamino)ethyl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 91913288
N-[(3S)-3-(azepan-1-yl)butyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide
CID 95088784

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3S)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-(4-methylphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-[[(3S)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-(4-methylphenyl)piperidine-1-carboxamide (CID 95065270) is 4-[2-[[(3S)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-(4-methylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-[[(3S)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-(4-methylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-[[(3S)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-(4-methylphenyl)piperidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC(CC(=O)NCC[C@H](C)N3CCCCCC3)CC2)cc1.
What is the InChIKey of 4-[2-[[(3S)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-(4-methylphenyl)piperidine-1-carboxamide?
The InChIKey is ZHPPKEYREZCVIR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H40N4O2/c1-20-7-9-23(10-8-20)27-25(31)29-17-12-22(13-18-29)19-24(30)26-14-11-21(2)28-15-5-3-4-6-16-28/h7-10,21-22H,3-6,11-19H2,1-2H3,(H,26,30)(H,27,31)/t21-/m0/s1.
What are the key properties of 4-[2-[[(3S)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-(4-methylphenyl)piperidine-1-carboxamide?
4-[2-[[(3S)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-(4-methylphenyl)piperidine-1-carboxamide has a molecular weight of 428.62 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3S)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-(4-methylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 95065270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).