4-(4-benzylpiperazin-1-yl)-3-methoxyaniline

C18H23N3O — CID 129452213

IUPAC4-(4-benzylpiperazin-1-yl)-3-methoxyaniline
SMILESCOc1cc(N)ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H23N3O/c1-22-18-13-16(19)7-8-17(18)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14,19H2,1H3
InChIKeyVEZSPZLKGYZTRY-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.60
Rot. Bonds4

About 4-(4-benzylpiperazin-1-yl)-3-methoxyaniline

4-(4-benzylpiperazin-1-yl)-3-methoxyaniline (PubChem CID 129452213) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-3-methoxyaniline.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-3-methoxyaniline
PubChem CID129452213
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name4-(4-benzylpiperazin-1-yl)-3-methoxyaniline
SMILESCOc1cc(N)ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H23N3O/c1-22-18-13-16(19)7-8-17(18)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14,19H2,1H3
InChIKeyVEZSPZLKGYZTRY-UHFFFAOYSA-N
XLogP2.60
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(4-benzylpiperazin-1-yl)-3-methoxyaniline 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-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
1-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 792533
7-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one
CID 170043057
2-(4-benzylpiperazin-1-yl)-5-bromoaniline
CID 11544746
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline
CID 91684405
4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 96693290
1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
CID 5115878
4-(4-benzyl-1,4-diazepan-1-yl)aniline
CID 28809122
2-(4-benzylpiperazin-1-yl)-4,6-dimethylaniline
CID 91672089
1-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 82533865
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
3-[4-(2-methoxy-4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-amine
CID 21473441

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-3-methoxyaniline?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-3-methoxyaniline (CID 129452213) is 4-(4-benzylpiperazin-1-yl)-3-methoxyaniline.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-3-methoxyaniline?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-3-methoxyaniline is COc1cc(N)ccc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-3-methoxyaniline?
The InChIKey is VEZSPZLKGYZTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-22-18-13-16(19)7-8-17(18)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14,19H2,1H3.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-3-methoxyaniline?
4-(4-benzylpiperazin-1-yl)-3-methoxyaniline has a molecular weight of 297.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-3-methoxyaniline is sourced from PubChem (CID 129452213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).