(3S)-N-(4-ethylphenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide

C29H41N5O2 — CID 92872765

IUPAC(3S)-N-(4-ethylphenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide
SMILESCCc1ccc(NC(=O)N2CCC[C@@H](c3cccc(C(=O)NCCCN4CCN(C)CC4)c3)C2)cc1
InChIInChI=1S/C29H41N5O2/c1-3-23-10-12-27(13-11-23)31-29(36)34-16-5-9-26(22-34)24-7-4-8-25(21-24)28(35)30-14-6-15-33-19-17-32(2)18-20-33/h4,7-8,10-13,21,26H,3,5-6,9,14-20,22H2,1-2H3,(H,30,35)(H,31,36)/t26-/m1/s1
InChIKeyTWWAEBKPHKFLSB-AREMUKBSSA-N
MW491.68 g/mol
LogP4.03
Rot. Bonds8

About (3S)-N-(4-ethylphenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide

(3S)-N-(4-ethylphenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide (PubChem CID 92872765) has the molecular formula C29H41N5O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is (3S)-N-(4-ethylphenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-ethylphenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide
PubChem CID92872765
Molecular FormulaC29H41N5O2
Molecular Weight491.68 g/mol
Exact Mass491.33
IUPAC Name(3S)-N-(4-ethylphenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide
SMILESCCc1ccc(NC(=O)N2CCC[C@@H](c3cccc(C(=O)NCCCN4CCN(C)CC4)c3)C2)cc1
InChIInChI=1S/C29H41N5O2/c1-3-23-10-12-27(13-11-23)31-29(36)34-16-5-9-26(22-34)24-7-4-8-25(21-24)28(35)30-14-6-15-33-19-17-32(2)18-20-33/h4,7-8,10-13,21,26H,3,5-6,9,14-20,22H2,1-2H3,(H,30,35)(H,31,36)/t26-/m1/s1
InChIKeyTWWAEBKPHKFLSB-AREMUKBSSA-N
XLogP4.03
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(4-ethylphenyl)-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92872769
(3S)-N-(4-chlorophenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872691
3-[3-(3-ethoxypropylcarbamoyl)phenyl]-N-(4-ethylphenyl)piperidine-1-carboxamide
CID 46334158
(3S)-3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]-N-(4-ethylphenyl)piperidine-1-carboxamide
CID 92872741
N-(4-ethylphenyl)-3-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 46334023
(3S)-N-ethyl-3-[3-(3-piperidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92891115
3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
CID 46334212
3-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-N-(4-ethylphenyl)piperidine-1-carboxamide
CID 46334145
(3R)-N-phenyl-3-[3-(propylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92872808
(3R)-N-(4-ethylphenyl)-3-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872750
(3S)-N-(4-ethoxyphenyl)-3-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92872545
3-[1-(4-ethylbenzoyl)piperidin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 46333982

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-ethylphenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(4-ethylphenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide (CID 92872765) is (3S)-N-(4-ethylphenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(4-ethylphenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(4-ethylphenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide is CCc1ccc(NC(=O)N2CCC[C@@H](c3cccc(C(=O)NCCCN4CCN(C)CC4)c3)C2)cc1.
What is the InChIKey of (3S)-N-(4-ethylphenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide?
The InChIKey is TWWAEBKPHKFLSB-AREMUKBSSA-N. The full InChI is InChI=1S/C29H41N5O2/c1-3-23-10-12-27(13-11-23)31-29(36)34-16-5-9-26(22-34)24-7-4-8-25(21-24)28(35)30-14-6-15-33-19-17-32(2)18-20-33/h4,7-8,10-13,21,26H,3,5-6,9,14-20,22H2,1-2H3,(H,30,35)(H,31,36)/t26-/m1/s1.
What are the key properties of (3S)-N-(4-ethylphenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide?
(3S)-N-(4-ethylphenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide has a molecular weight of 491.68 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-ethylphenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 92872765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).