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

C30H35Cl2N5 — CID 151026408

IUPAC2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
SMILESCN(C)CCN(C)c1ccc(C#N)c(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C30H35Cl2N5/c1-34(2)14-15-35(3)29-13-8-25(21-33)26(20-29)22-36-16-18-37(19-17-36)30(23-4-9-27(31)10-5-23)24-6-11-28(32)12-7-24/h4-13,20,30H,14-19,22H2,1-3H3
InChIKeyLZDJGKGLJAYNSA-UHFFFAOYSA-N
MW536.55 g/mol
LogP5.77
Rot. Bonds9

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

2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile (PubChem CID 151026408) has the molecular formula C30H35Cl2N5 and a molecular weight of 536.55 g/mol. Its IUPAC name is 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile.

Molecular Properties

Compound Name2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
PubChem CID151026408
Molecular FormulaC30H35Cl2N5
Molecular Weight536.55 g/mol
Exact Mass535.23
IUPAC Name2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
SMILESCN(C)CCN(C)c1ccc(C#N)c(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C30H35Cl2N5/c1-34(2)14-15-35(3)29-13-8-25(21-33)26(20-29)22-36-16-18-37(19-17-36)30(23-4-9-27(31)10-5-23)24-6-11-28(32)12-7-24/h4-13,20,30H,14-19,22H2,1-3H3
InChIKeyLZDJGKGLJAYNSA-UHFFFAOYSA-N
XLogP5.77
TPSA36.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
The IUPAC name of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile (CID 151026408) is 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile.
What is the SMILES notation for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
The canonical SMILES for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile is CN(C)CCN(C)c1ccc(C#N)c(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
The InChIKey is LZDJGKGLJAYNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N5/c1-34(2)14-15-35(3)29-13-8-25(21-33)26(20-29)22-36-16-18-37(19-17-36)30(23-4-9-27(31)10-5-23)24-6-11-28(32)12-7-24/h4-13,20,30H,14-19,22H2,1-3H3.
What are the key properties of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile has a molecular weight of 536.55 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile is sourced from PubChem (CID 151026408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).