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

C20H25N3O — CID 109004018

IUPAC2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(NCC(=O)N2CCN(c3cccc(C)c3)CC2)c1
InChIInChI=1S/C20H25N3O/c1-16-5-3-7-18(13-16)21-15-20(24)23-11-9-22(10-12-23)19-8-4-6-17(2)14-19/h3-8,13-14,21H,9-12,15H2,1-2H3
InChIKeyNRSBOIJRXVFBQZ-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.06
Rot. Bonds4

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

2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 109004018) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
PubChem CID109004018
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(NCC(=O)N2CCN(c3cccc(C)c3)CC2)c1
InChIInChI=1S/C20H25N3O/c1-16-5-3-7-18(13-16)21-15-20(24)23-11-9-22(10-12-23)19-8-4-6-17(2)14-19/h3-8,13-14,21H,9-12,15H2,1-2H3
InChIKeyNRSBOIJRXVFBQZ-UHFFFAOYSA-N
XLogP3.06
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluoroanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004075
2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004043
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-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea
CID 112994427
2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004007
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589
N-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108515725
3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029310
3-[[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile
CID 109029354
3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(4-propan-2-ylphenyl)propanamide
CID 108950444

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (CID 109004018) is 2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is Cc1cccc(NCC(=O)N2CCN(c3cccc(C)c3)CC2)c1.
What is the InChIKey of 2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is NRSBOIJRXVFBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-16-5-3-7-18(13-16)21-15-20(24)23-11-9-22(10-12-23)19-8-4-6-17(2)14-19/h3-8,13-14,21H,9-12,15H2,1-2H3.
What are the key properties of 2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 323.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 109004018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).