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

C24H26ClN3 — CID 1017282

IUPAC4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline
SMILESClc1ccc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C24H26ClN3/c25-22-8-6-20(7-9-22)18-26-23-10-12-24(13-11-23)28-16-14-27(15-17-28)19-21-4-2-1-3-5-21/h1-13,26H,14-19H2
InChIKeyLLAONCZFIOOLBA-UHFFFAOYSA-N
MW391.95 g/mol
LogP5.27
Rot. Bonds6

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

4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline (PubChem CID 1017282) has the molecular formula C24H26ClN3 and a molecular weight of 391.95 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline
PubChem CID1017282
Molecular FormulaC24H26ClN3
Molecular Weight391.95 g/mol
Exact Mass391.18
IUPAC Name4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline
SMILESClc1ccc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C24H26ClN3/c25-22-8-6-20(7-9-22)18-26-23-10-12-24(13-11-23)28-16-14-27(15-17-28)19-21-4-2-1-3-5-21/h1-13,26H,14-19H2
InChIKeyLLAONCZFIOOLBA-UHFFFAOYSA-N
XLogP5.27
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.95
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-(4-propylpiperazin-1-yl)aniline
CID 112721259
N-benzyl-4-(4-ethylpiperazin-1-yl)aniline
CID 112721983
4-(4-benzylpiperazin-1-yl)-N-ethylaniline
CID 19911465
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline
CID 19644583
N-benzyl-4-pyrrolidin-1-ylaniline
CID 918774
4-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)aniline
CID 112722051
N-benzyl-4-chloroaniline chloride
CID 45109713
N-benzyl-3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzamide
CID 42858908
1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
CID 107079129
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]phenol
CID 36839442
6-[(4-benzylpiperazin-1-yl)methyl]-2-N-[(4-chlorophenyl)methyl]-1,3,5-triazine-2,4-diamine
CID 66507575
N-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine
CID 54582423

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline (CID 1017282) is 4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline is Clc1ccc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline?
The InChIKey is LLAONCZFIOOLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3/c25-22-8-6-20(7-9-22)18-26-23-10-12-24(13-11-23)28-16-14-27(15-17-28)19-21-4-2-1-3-5-21/h1-13,26H,14-19H2.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline?
4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline has a molecular weight of 391.95 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline is sourced from PubChem (CID 1017282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).