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

C30H36ClN5 — CID 166628752

IUPAC2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
SMILESCN(C)CCN(C)c1ccc(C#N)c(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C30H36ClN5/c1-33(2)15-16-34(3)29-14-11-26(22-32)27(21-29)23-35-17-19-36(20-18-35)30(24-7-5-4-6-8-24)25-9-12-28(31)13-10-25/h4-14,21,30H,15-20,23H2,1-3H3
InChIKeyJIVUWMJTYLABHA-UHFFFAOYSA-N
MW502.11 g/mol
LogP5.12
Rot. Bonds9

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

2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile (PubChem CID 166628752) has the molecular formula C30H36ClN5 and a molecular weight of 502.11 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
PubChem CID166628752
Molecular FormulaC30H36ClN5
Molecular Weight502.11 g/mol
Exact Mass501.27
IUPAC Name2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
SMILESCN(C)CCN(C)c1ccc(C#N)c(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C30H36ClN5/c1-33(2)15-16-34(3)29-14-11-26(22-32)27(21-29)23-35-17-19-36(20-18-35)30(24-7-5-4-6-8-24)25-9-12-28(31)13-10-25/h4-14,21,30H,15-20,23H2,1-3H3
InChIKeyJIVUWMJTYLABHA-UHFFFAOYSA-N
XLogP5.12
TPSA36.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.11
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
The IUPAC name of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile (CID 166628752) is 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile is CN(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-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
The InChIKey is JIVUWMJTYLABHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5/c1-33(2)15-16-34(3)29-14-11-26(22-32)27(21-29)23-35-17-19-36(20-18-35)30(24-7-5-4-6-8-24)25-9-12-28(31)13-10-25/h4-14,21,30H,15-20,23H2,1-3H3.
What are the key properties of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile has a molecular weight of 502.11 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile is sourced from PubChem (CID 166628752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).