2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[methyl-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]benzonitrile

C32H41ClN6 — CID 166633421

IUPAC2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[methyl-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]benzonitrile
SMILESCNCCN(C)CCN(C)c1ccc(C#N)c(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C32H41ClN6/c1-35-15-16-36(2)17-18-37(3)31-14-11-28(24-34)29(23-31)25-38-19-21-39(22-20-38)32(26-7-5-4-6-8-26)27-9-12-30(33)13-10-27/h4-14,23,32,35H,15-22,25H2,1-3H3
InChIKeyYXCOXFSHDABJOM-UHFFFAOYSA-N
MW545.18 g/mol
LogP4.71
Rot. Bonds12

About 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[methyl-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]benzonitrile

2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[methyl-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]benzonitrile (PubChem CID 166633421) has the molecular formula C32H41ClN6 and a molecular weight of 545.18 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[methyl-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[methyl-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]benzonitrile
PubChem CID166633421
Molecular FormulaC32H41ClN6
Molecular Weight545.18 g/mol
Exact Mass544.31
IUPAC Name2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[methyl-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]benzonitrile
SMILESCNCCN(C)CCN(C)c1ccc(C#N)c(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C32H41ClN6/c1-35-15-16-36(2)17-18-37(3)31-14-11-28(24-34)29(23-31)25-38-19-21-39(22-20-38)32(26-7-5-4-6-8-26)27-9-12-30(33)13-10-27/h4-14,23,32,35H,15-22,25H2,1-3H3
InChIKeyYXCOXFSHDABJOM-UHFFFAOYSA-N
XLogP4.71
TPSA48.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.18
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[methyl-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]benzonitrile 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 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[methyl-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]benzonitrile?
The IUPAC name of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[methyl-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]benzonitrile (CID 166633421) is 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[methyl-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]benzonitrile.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[methyl-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]benzonitrile?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[methyl-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]benzonitrile is CNCCN(C)CCN(C)c1ccc(C#N)c(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[methyl-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]benzonitrile?
The InChIKey is YXCOXFSHDABJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN6/c1-35-15-16-36(2)17-18-37(3)31-14-11-28(24-34)29(23-31)25-38-19-21-39(22-20-38)32(26-7-5-4-6-8-26)27-9-12-30(33)13-10-27/h4-14,23,32,35H,15-22,25H2,1-3H3.
What are the key properties of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[methyl-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]benzonitrile?
2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[methyl-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]benzonitrile has a molecular weight of 545.18 g/mol, XLogP of 4.71, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[methyl-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]benzonitrile is sourced from PubChem (CID 166633421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).