1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one

C15H21ClN2O — CID 93213561

IUPAC1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one
SMILESCc1cc(C(=O)CCCN2CCNCC2)ccc1Cl
InChIInChI=1S/C15H21ClN2O/c1-12-11-13(4-5-14(12)16)15(19)3-2-8-18-9-6-17-7-10-18/h4-5,11,17H,2-3,6-10H2,1H3
InChIKeyNVXQHRSNXYTKLE-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.52
Rot. Bonds5

About 1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one

1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one (PubChem CID 93213561) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one
PubChem CID93213561
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one
SMILESCc1cc(C(=O)CCCN2CCNCC2)ccc1Cl
InChIInChI=1S/C15H21ClN2O/c1-12-11-13(4-5-14(12)16)15(19)3-2-8-18-9-6-17-7-10-18/h4-5,11,17H,2-3,6-10H2,1H3
InChIKeyNVXQHRSNXYTKLE-UHFFFAOYSA-N
XLogP2.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 59200501
1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one
CID 96667810
1-(4-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064813
1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-one
CID 116920360
N-(4-chloro-3-methylphenyl)-2-piperazin-1-ylacetamide
CID 45032288
1-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064821
1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82266664
4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one
CID 146005835
1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one
CID 115802948
2-(4-chloro-3-methylphenyl)-1-piperazin-1-ylethanone
CID 82511840
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-piperazin-1-ylpropan-1-one
CID 82136459

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one (CID 93213561) is 1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one is Cc1cc(C(=O)CCCN2CCNCC2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one?
The InChIKey is NVXQHRSNXYTKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-12-11-13(4-5-14(12)16)15(19)3-2-8-18-9-6-17-7-10-18/h4-5,11,17H,2-3,6-10H2,1H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one?
1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one has a molecular weight of 280.80 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 93213561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).