4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline

C26H31N3O — CID 1017285

IUPAC4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline
SMILESCCOc1ccc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C26H31N3O/c1-2-30-26-14-8-22(9-15-26)20-27-24-10-12-25(13-11-24)29-18-16-28(17-19-29)21-23-6-4-3-5-7-23/h3-15,27H,2,16-21H2,1H3
InChIKeyLSQRYZDRBPWXTJ-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.02
Rot. Bonds8

About 4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline

4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline (PubChem CID 1017285) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline
PubChem CID1017285
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline
SMILESCCOc1ccc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C26H31N3O/c1-2-30-26-14-8-22(9-15-26)20-27-24-10-12-25(13-11-24)29-18-16-28(17-19-29)21-23-6-4-3-5-7-23/h3-15,27H,2,16-21H2,1H3
InChIKeyLSQRYZDRBPWXTJ-UHFFFAOYSA-N
XLogP5.02
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline (CID 1017285) is 4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline is CCOc1ccc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline?
The InChIKey is LSQRYZDRBPWXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-2-30-26-14-8-22(9-15-26)20-27-24-10-12-25(13-11-24)29-18-16-28(17-19-29)21-23-6-4-3-5-7-23/h3-15,27H,2,16-21H2,1H3.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline?
4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline has a molecular weight of 401.55 g/mol, XLogP of 5.02, 8 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)-N-[(4-ethoxyphenyl)methyl]aniline is sourced from PubChem (CID 1017285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).