(3S)-N-(4-ethylphenyl)-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide

C28H38N4O2 — CID 92872769

IUPAC(3S)-N-(4-ethylphenyl)-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide
SMILESCCc1ccc(NC(=O)N2CCC[C@@H](c3cccc(C(=O)NCCCN4CCCC4)c3)C2)cc1
InChIInChI=1S/C28H38N4O2/c1-2-22-11-13-26(14-12-22)30-28(34)32-19-6-10-25(21-32)23-8-5-9-24(20-23)27(33)29-15-7-18-31-16-3-4-17-31/h5,8-9,11-14,20,25H,2-4,6-7,10,15-19,21H2,1H3,(H,29,33)(H,30,34)/t25-/m1/s1
InChIKeyRAMXBVSZEOZMDN-RUZDIDTESA-N
MW462.64 g/mol
LogP4.88
Rot. Bonds8

About (3S)-N-(4-ethylphenyl)-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide

(3S)-N-(4-ethylphenyl)-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide (PubChem CID 92872769) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is (3S)-N-(4-ethylphenyl)-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-ethylphenyl)-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide
PubChem CID92872769
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name(3S)-N-(4-ethylphenyl)-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide
SMILESCCc1ccc(NC(=O)N2CCC[C@@H](c3cccc(C(=O)NCCCN4CCCC4)c3)C2)cc1
InChIInChI=1S/C28H38N4O2/c1-2-22-11-13-26(14-12-22)30-28(34)32-19-6-10-25(21-32)23-8-5-9-24(20-23)27(33)29-15-7-18-31-16-3-4-17-31/h5,8-9,11-14,20,25H,2-4,6-7,10,15-19,21H2,1H3,(H,29,33)(H,30,34)/t25-/m1/s1
InChIKeyRAMXBVSZEOZMDN-RUZDIDTESA-N
XLogP4.88
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872765
3-[3-(3-ethoxypropylcarbamoyl)phenyl]-N-(4-ethylphenyl)piperidine-1-carboxamide
CID 46334158
(3S)-N-ethyl-3-[3-(3-piperidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92891115
(3S)-N-(4-chlorophenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872691
(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-(4-ethoxyphenyl)-3-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92872545
3-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-N-(4-ethylphenyl)piperidine-1-carboxamide
CID 46334145
3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
CID 46334212
(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
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-pyrrolidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(4-ethylphenyl)-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide (CID 92872769) is (3S)-N-(4-ethylphenyl)-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(4-ethylphenyl)-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(4-ethylphenyl)-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide is CCc1ccc(NC(=O)N2CCC[C@@H](c3cccc(C(=O)NCCCN4CCCC4)c3)C2)cc1.
What is the InChIKey of (3S)-N-(4-ethylphenyl)-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide?
The InChIKey is RAMXBVSZEOZMDN-RUZDIDTESA-N. The full InChI is InChI=1S/C28H38N4O2/c1-2-22-11-13-26(14-12-22)30-28(34)32-19-6-10-25(21-32)23-8-5-9-24(20-23)27(33)29-15-7-18-31-16-3-4-17-31/h5,8-9,11-14,20,25H,2-4,6-7,10,15-19,21H2,1H3,(H,29,33)(H,30,34)/t25-/m1/s1.
What are the key properties of (3S)-N-(4-ethylphenyl)-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide?
(3S)-N-(4-ethylphenyl)-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide has a molecular weight of 462.64 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-ethylphenyl)-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 92872769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).