1-butyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6-(2-methoxyphenyl)piperidin-2-one

C27H34ClN3O3 — CID 24513771

IUPAC1-butyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6-(2-methoxyphenyl)piperidin-2-one
SMILESCCCCN1C(=O)CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1c1ccccc1OC
InChIInChI=1S/C27H34ClN3O3/c1-3-4-14-31-25(32)13-12-23(26(31)22-10-5-6-11-24(22)34-2)27(33)30-17-15-29(16-18-30)21-9-7-8-20(28)19-21/h5-11,19,23,26H,3-4,12-18H2,1-2H3
InChIKeyDTHJWGIBLLGYPM-UHFFFAOYSA-N
MW484.04 g/mol
LogP4.78
Rot. Bonds7

About 1-butyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6-(2-methoxyphenyl)piperidin-2-one

1-butyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6-(2-methoxyphenyl)piperidin-2-one (PubChem CID 24513771) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is 1-butyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6-(2-methoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name1-butyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6-(2-methoxyphenyl)piperidin-2-one
PubChem CID24513771
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Name1-butyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6-(2-methoxyphenyl)piperidin-2-one
SMILESCCCCN1C(=O)CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1c1ccccc1OC
InChIInChI=1S/C27H34ClN3O3/c1-3-4-14-31-25(32)13-12-23(26(31)22-10-5-6-11-24(22)34-2)27(33)30-17-15-29(16-18-30)21-9-7-8-20(28)19-21/h5-11,19,23,26H,3-4,12-18H2,1-2H3
InChIKeyDTHJWGIBLLGYPM-UHFFFAOYSA-N
XLogP4.78
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-5-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-6-(2-methoxyphenyl)piperidin-2-one
CID 55567142
N-butyl-1-[1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]-N-methylpiperidine-4-carboxamide
CID 55862308
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 7130706
1-butyl-N-(3,5-dimethoxyphenyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 24641087
(2R,3R)-1-butyl-N-cyclopropyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 41045510
2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid
CID 125132676
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide
CID 30535404
ethyl 4-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 30544726
3-[[(2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
CID 125118774
5-amino-1-butyl-6-(2-methoxyphenyl)piperidin-2-one
CID 82193413
1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(1-phenylethyl)piperidine-3-carboxamide
CID 55406258
(2S,3R)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 9255593

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6-(2-methoxyphenyl)piperidin-2-one?
The IUPAC name of 1-butyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6-(2-methoxyphenyl)piperidin-2-one (CID 24513771) is 1-butyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6-(2-methoxyphenyl)piperidin-2-one.
What is the SMILES notation for 1-butyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6-(2-methoxyphenyl)piperidin-2-one?
The canonical SMILES for 1-butyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6-(2-methoxyphenyl)piperidin-2-one is CCCCN1C(=O)CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1c1ccccc1OC.
What is the InChIKey of 1-butyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6-(2-methoxyphenyl)piperidin-2-one?
The InChIKey is DTHJWGIBLLGYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-3-4-14-31-25(32)13-12-23(26(31)22-10-5-6-11-24(22)34-2)27(33)30-17-15-29(16-18-30)21-9-7-8-20(28)19-21/h5-11,19,23,26H,3-4,12-18H2,1-2H3.
What are the key properties of 1-butyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6-(2-methoxyphenyl)piperidin-2-one?
1-butyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6-(2-methoxyphenyl)piperidin-2-one has a molecular weight of 484.04 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6-(2-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 24513771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).