(3S)-N-(4-methylphenyl)-3-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]piperidine-1-carboxamide

C22H34N4O2 — CID 95093850

IUPAC(3S)-N-(4-methylphenyl)-3-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@@H](CCC(=O)NCCN3CCCC3)C2)cc1
InChIInChI=1S/C22H34N4O2/c1-18-6-9-20(10-7-18)24-22(28)26-15-4-5-19(17-26)8-11-21(27)23-12-16-25-13-2-3-14-25/h6-7,9-10,19H,2-5,8,11-17H2,1H3,(H,23,27)(H,24,28)/t19-/m0/s1
InChIKeyGXWSDFAWGUBVCU-IBGZPJMESA-N
MW386.54 g/mol
LogP3.23
Rot. Bonds7

About (3S)-N-(4-methylphenyl)-3-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]piperidine-1-carboxamide

(3S)-N-(4-methylphenyl)-3-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]piperidine-1-carboxamide (PubChem CID 95093850) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is (3S)-N-(4-methylphenyl)-3-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-methylphenyl)-3-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]piperidine-1-carboxamide
PubChem CID95093850
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name(3S)-N-(4-methylphenyl)-3-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@@H](CCC(=O)NCCN3CCCC3)C2)cc1
InChIInChI=1S/C22H34N4O2/c1-18-6-9-20(10-7-18)24-22(28)26-15-4-5-19(17-26)8-11-21(27)23-12-16-25-13-2-3-14-25/h6-7,9-10,19H,2-5,8,11-17H2,1H3,(H,23,27)(H,24,28)/t19-/m0/s1
InChIKeyGXWSDFAWGUBVCU-IBGZPJMESA-N
XLogP3.23
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 95093800
(3R)-3-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 95093805
(3R)-N-(4-methylphenyl)-3-(3-oxo-3-piperidin-1-ylpropyl)piperidine-1-carboxamide
CID 95056824
N-(4-methylphenyl)-4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]piperidine-1-carboxamide
CID 52998822
3-[3-(cycloheptylamino)-3-oxopropyl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 53138024
N-(4-fluorophenyl)-3-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
CID 53138066
(3S)-N-(4-chlorophenyl)-3-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
CID 95094149
(3S)-N-(4-methylphenyl)-3-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]piperidine-1-carboxamide
CID 95093828
(3R)-N-(4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide
CID 95093847
(3R)-3-[3-(benzylamino)-3-oxopropyl]-N-phenylpiperidine-1-carboxamide
CID 95094068
(3R)-N-(3-fluorophenyl)-3-[3-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]piperidine-1-carboxamide
CID 129422804
(3R)-N-(4-chlorophenyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboxamide
CID 93072696

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-methylphenyl)-3-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(4-methylphenyl)-3-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]piperidine-1-carboxamide (CID 95093850) is (3S)-N-(4-methylphenyl)-3-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(4-methylphenyl)-3-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(4-methylphenyl)-3-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]piperidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC[C@@H](CCC(=O)NCCN3CCCC3)C2)cc1.
What is the InChIKey of (3S)-N-(4-methylphenyl)-3-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]piperidine-1-carboxamide?
The InChIKey is GXWSDFAWGUBVCU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H34N4O2/c1-18-6-9-20(10-7-18)24-22(28)26-15-4-5-19(17-26)8-11-21(27)23-12-16-25-13-2-3-14-25/h6-7,9-10,19H,2-5,8,11-17H2,1H3,(H,23,27)(H,24,28)/t19-/m0/s1.
What are the key properties of (3S)-N-(4-methylphenyl)-3-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]piperidine-1-carboxamide?
(3S)-N-(4-methylphenyl)-3-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]piperidine-1-carboxamide has a molecular weight of 386.54 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-methylphenyl)-3-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]piperidine-1-carboxamide is sourced from PubChem (CID 95093850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).