3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

C21H26ClN3O — CID 109029310

IUPAC3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCNc3ccc(C)c(Cl)c3)CC2)c1
InChIInChI=1S/C21H26ClN3O/c1-16-4-3-5-19(14-16)24-10-12-25(13-11-24)21(26)8-9-23-18-7-6-17(2)20(22)15-18/h3-7,14-15,23H,8-13H2,1-2H3
InChIKeyYWYWOXSJEDYAED-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.11
Rot. Bonds5

About 3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 109029310) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID109029310
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCNc3ccc(C)c(Cl)c3)CC2)c1
InChIInChI=1S/C21H26ClN3O/c1-16-4-3-5-19(14-16)24-10-12-25(13-11-24)21(26)8-9-23-18-7-6-17(2)20(22)15-18/h3-7,14-15,23H,8-13H2,1-2H3
InChIKeyYWYWOXSJEDYAED-UHFFFAOYSA-N
XLogP4.11
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004043
3-(2,3-dichloroanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029351
3-[[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile
CID 109029354
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
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
3-(3-chloro-4-fluoroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027256
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one
CID 109019615
3-(3-chloro-4-methylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030101
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate
CID 6950012
N-(3,4-difluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950492
N-[3-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]acetamide
CID 109027097

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one (CID 109029310) is 3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one is Cc1cccc(N2CCN(C(=O)CCNc3ccc(C)c(Cl)c3)CC2)c1.
What is the InChIKey of 3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is YWYWOXSJEDYAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-16-4-3-5-19(14-16)24-10-12-25(13-11-24)21(26)8-9-23-18-7-6-17(2)20(22)15-18/h3-7,14-15,23H,8-13H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 371.91 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 109029310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).