1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one

C21H27N3O2 — CID 109026905

IUPAC1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one
SMILESCOc1cccc(NCCC(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-26-20-9-5-8-19(16-20)22-11-10-21(25)24-14-12-23(13-15-24)17-18-6-3-2-4-7-18/h2-9,16,22H,10-15,17H2,1H3
InChIKeyLZHSTUDBPCUTHN-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.84
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one

1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one (PubChem CID 109026905) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one
PubChem CID109026905
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one
SMILESCOc1cccc(NCCC(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-26-20-9-5-8-19(16-20)22-11-10-21(25)24-14-12-23(13-15-24)17-18-6-3-2-4-7-18/h2-9,16,22H,10-15,17H2,1H3
InChIKeyLZHSTUDBPCUTHN-UHFFFAOYSA-N
XLogP2.84
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017872
4-[(4-benzylpiperazin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 1362665
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
3-(3-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398756
4-benzyl-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 108900940
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
4-benzyl-N-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 71829739
1-(4-benzylpiperazin-1-yl)-3-(2-ethylanilino)propan-1-one
CID 109026883
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
1-(4-benzylpiperazin-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 22264488
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,2-dimethylpropanamide
CID 37165106

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one (CID 109026905) is 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one is COc1cccc(NCCC(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one?
The InChIKey is LZHSTUDBPCUTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-26-20-9-5-8-19(16-20)22-11-10-21(25)24-14-12-23(13-15-24)17-18-6-3-2-4-7-18/h2-9,16,22H,10-15,17H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one?
1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one has a molecular weight of 353.47 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one is sourced from PubChem (CID 109026905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).