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

C21H27N3O3 — CID 109004058

IUPAC2-(3,4-dimethoxyanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(NCC(=O)N2CCN(c3cccc(C)c3)CC2)cc1OC
InChIInChI=1S/C21H27N3O3/c1-16-5-4-6-18(13-16)23-9-11-24(12-10-23)21(25)15-22-17-7-8-19(26-2)20(14-17)27-3/h4-8,13-14,22H,9-12,15H2,1-3H3
InChIKeyGCBJPAZQJURZRL-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.77
Rot. Bonds6

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

2-(3,4-dimethoxyanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 109004058) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-(3,4-dimethoxyanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
PubChem CID109004058
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-(3,4-dimethoxyanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(NCC(=O)N2CCN(c3cccc(C)c3)CC2)cc1OC
InChIInChI=1S/C21H27N3O3/c1-16-5-4-6-18(13-16)23-9-11-24(12-10-23)21(25)15-22-17-7-8-19(26-2)20(14-17)27-3/h4-8,13-14,22H,9-12,15H2,1-3H3
InChIKeyGCBJPAZQJURZRL-UHFFFAOYSA-N
XLogP2.77
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004018
2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004043
2-(3-fluoroanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004075
N-(3,4-dimethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 51281768
2-(4-acetyl-2-methoxyphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 27041250
4-(3-methylphenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 108866738
[4-(3-methylphenyl)piperazin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 27040790
2-(4-methoxyphenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 112994410
3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029310
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (CID 109004058) is 2-(3,4-dimethoxyanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is COc1ccc(NCC(=O)N2CCN(c3cccc(C)c3)CC2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is GCBJPAZQJURZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16-5-4-6-18(13-16)23-9-11-24(12-10-23)21(25)15-22-17-7-8-19(26-2)20(14-17)27-3/h4-8,13-14,22H,9-12,15H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
2-(3,4-dimethoxyanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 369.47 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 109004058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).