4-[2-[(4-butoxyphenyl)methylamino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide

C25H32ClN3O3 — CID 52998749

IUPAC4-[2-[(4-butoxyphenyl)methylamino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide
SMILESCCCCOc1ccc(CNC(=O)CC2CCN(C(=O)Nc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C25H32ClN3O3/c1-2-3-15-32-23-9-7-20(8-10-23)18-27-24(30)16-19-11-13-29(14-12-19)25(31)28-22-6-4-5-21(26)17-22/h4-10,17,19H,2-3,11-16,18H2,1H3,(H,27,30)(H,28,31)
InChIKeyXWIBEDLEQSVBCZ-UHFFFAOYSA-N
MW458.00 g/mol
LogP5.47
Rot. Bonds9

About 4-[2-[(4-butoxyphenyl)methylamino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide

4-[2-[(4-butoxyphenyl)methylamino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide (PubChem CID 52998749) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is 4-[2-[(4-butoxyphenyl)methylamino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(4-butoxyphenyl)methylamino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide
PubChem CID52998749
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Name4-[2-[(4-butoxyphenyl)methylamino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide
SMILESCCCCOc1ccc(CNC(=O)CC2CCN(C(=O)Nc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C25H32ClN3O3/c1-2-3-15-32-23-9-7-20(8-10-23)18-27-24(30)16-19-11-13-29(14-12-19)25(31)28-22-6-4-5-21(26)17-22/h4-10,17,19H,2-3,11-16,18H2,1H3,(H,27,30)(H,28,31)
InChIKeyXWIBEDLEQSVBCZ-UHFFFAOYSA-N
XLogP5.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.00
LogP ≤ 55.47
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

N-(3-chlorophenyl)-4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]piperidine-1-carboxamide
CID 52998743
N-[(4-butoxyphenyl)methyl]-2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide
CID 162484467
1-N-(3-chlorophenyl)-4-N-[(4-methoxyphenyl)methyl]piperidine-1,4-dicarboxamide
CID 43815719
2-[1-[(3-chlorophenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 53214090
N-(3-chlorophenyl)-4-[2-[2-(2,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidine-1-carboxamide
CID 52998745
N-(3-chlorophenyl)-4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carboxamide
CID 93071875
N-(3-chlorophenyl)-4-[2-[3-[(2S)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]piperidine-1-carboxamide
CID 93056113
N-(3-chlorophenyl)-4-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]piperidine-1-carboxamide
CID 93056112
N-(3-chlorophenyl)-4-[2-[3-(3-methylpiperidin-1-yl)propylamino]-2-oxoethyl]piperidine-1-carboxamide
CID 52998732
N-(3-chlorophenyl)-4-(2-pyridin-3-yloxyethyl)piperidine-1-carboxamide
CID 53151028
N-(3-chlorophenyl)-4-propan-2-ylpiperidine-1-carboxamide
CID 59001093
N-(3-chlorophenyl)-4-[2-(4-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 110409809

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-butoxyphenyl)methylamino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-[(4-butoxyphenyl)methylamino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide (CID 52998749) is 4-[2-[(4-butoxyphenyl)methylamino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-[(4-butoxyphenyl)methylamino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-[(4-butoxyphenyl)methylamino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide is CCCCOc1ccc(CNC(=O)CC2CCN(C(=O)Nc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[2-[(4-butoxyphenyl)methylamino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide?
The InChIKey is XWIBEDLEQSVBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-2-3-15-32-23-9-7-20(8-10-23)18-27-24(30)16-19-11-13-29(14-12-19)25(31)28-22-6-4-5-21(26)17-22/h4-10,17,19H,2-3,11-16,18H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 4-[2-[(4-butoxyphenyl)methylamino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide?
4-[2-[(4-butoxyphenyl)methylamino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide has a molecular weight of 458.00 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-butoxyphenyl)methylamino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 52998749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).