(2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one

C23H29ClN2O — CID 7494519

IUPAC(2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCc1cccc(N2CCN(C(=O)[C@H](c3ccc(Cl)cc3)C(C)C)CC2)c1C
InChIInChI=1S/C23H29ClN2O/c1-16(2)22(19-8-10-20(24)11-9-19)23(27)26-14-12-25(13-15-26)21-7-5-6-17(3)18(21)4/h5-11,16,22H,12-15H2,1-4H3/t22-/m0/s1
InChIKeyFUMQQLPPPYAPSJ-QFIPXVFZSA-N
MW384.95 g/mol
LogP5.05
Rot. Bonds4

About (2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one

(2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 7494519) has the molecular formula C23H29ClN2O and a molecular weight of 384.95 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one
PubChem CID7494519
Molecular FormulaC23H29ClN2O
Molecular Weight384.95 g/mol
Exact Mass384.20
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCc1cccc(N2CCN(C(=O)[C@H](c3ccc(Cl)cc3)C(C)C)CC2)c1C
InChIInChI=1S/C23H29ClN2O/c1-16(2)22(19-8-10-20(24)11-9-19)23(27)26-14-12-25(13-15-26)21-7-5-6-17(3)18(21)4/h5-11,16,22H,12-15H2,1-4H3/t22-/m0/s1
InChIKeyFUMQQLPPPYAPSJ-QFIPXVFZSA-N
XLogP5.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.95
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 43243118
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 62728459
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
CID 114897065
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methylamino)propan-1-one
CID 60719002
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 51082075
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 3296899
2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 2117372
(3,5-dichlorophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 26881725
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride
CID 119828404
N-[2-(4-chlorophenyl)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108891987
[5-(4-chlorophenyl)furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 30275578

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one (CID 7494519) is (2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one is Cc1cccc(N2CCN(C(=O)[C@H](c3ccc(Cl)cc3)C(C)C)CC2)c1C.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is FUMQQLPPPYAPSJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29ClN2O/c1-16(2)22(19-8-10-20(24)11-9-19)23(27)26-14-12-25(13-15-26)21-7-5-6-17(3)18(21)4/h5-11,16,22H,12-15H2,1-4H3/t22-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one?
(2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 384.95 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 7494519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).