2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one

C15H21ClN2O — CID 43243118

IUPAC2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)C(C)Cl)CC2)c1C
InChIInChI=1S/C15H21ClN2O/c1-11-5-4-6-14(12(11)2)17-7-9-18(10-8-17)15(19)13(3)16/h4-6,13H,7-10H2,1-3H3
InChIKeyKHJNLLJRXCOPGM-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.58
Rot. Bonds2

About 2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one

2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 43243118) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
PubChem CID43243118
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)C(C)Cl)CC2)c1C
InChIInChI=1S/C15H21ClN2O/c1-11-5-4-6-14(12(11)2)17-7-9-18(10-8-17)15(19)13(3)16/h4-6,13H,7-10H2,1-3H3
InChIKeyKHJNLLJRXCOPGM-UHFFFAOYSA-N
XLogP2.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 7494519
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-chloro-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 54592434
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride
CID 119828404
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 87040086
4-(2,3-dimethylphenyl)-N,N-diphenylpiperazine-1-carboxamide
CID 1305709
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one (CID 43243118) is 2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one is Cc1cccc(N2CCN(C(=O)C(C)Cl)CC2)c1C.
What is the InChIKey of 2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is KHJNLLJRXCOPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-11-5-4-6-14(12(11)2)17-7-9-18(10-8-17)15(19)13(3)16/h4-6,13H,7-10H2,1-3H3.
What are the key properties of 2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one?
2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 280.80 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 43243118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).