2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone

C20H24ClN3O — CID 109004043

IUPAC2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)CNc3ccc(C)c(Cl)c3)CC2)c1
InChIInChI=1S/C20H24ClN3O/c1-15-4-3-5-18(12-15)23-8-10-24(11-9-23)20(25)14-22-17-7-6-16(2)19(21)13-17/h3-7,12-13,22H,8-11,14H2,1-2H3
InChIKeyVBLPQYFVFOCUTC-UHFFFAOYSA-N
MW357.89 g/mol
LogP3.72
Rot. Bonds4

About 2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone

2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 109004043) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is 2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
PubChem CID109004043
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC Name2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)CNc3ccc(C)c(Cl)c3)CC2)c1
InChIInChI=1S/C20H24ClN3O/c1-15-4-3-5-18(12-15)23-8-10-24(11-9-23)20(25)14-22-17-7-6-16(2)19(21)13-17/h3-7,12-13,22H,8-11,14H2,1-2H3
InChIKeyVBLPQYFVFOCUTC-UHFFFAOYSA-N
XLogP3.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029310
2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004018
2-(3-fluoroanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004075
2-(3,4-dimethoxyanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004058
2-(4-chloro-2-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004042
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-ethylanilino)ethanone
CID 109004339
3-(2,3-dichloroanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029351
2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004007
3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(4-propan-2-ylphenyl)propanamide
CID 108950444
2-(3,4-dichloroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 109002268
1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea
CID 112994427

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (CID 109004043) is 2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is Cc1cccc(N2CCN(C(=O)CNc3ccc(C)c(Cl)c3)CC2)c1.
What is the InChIKey of 2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is VBLPQYFVFOCUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O/c1-15-4-3-5-18(12-15)23-8-10-24(11-9-23)20(25)14-22-17-7-6-16(2)19(21)13-17/h3-7,12-13,22H,8-11,14H2,1-2H3.
What are the key properties of 2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 357.89 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 109004043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).