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

C33H43ClN6 — CID 166627898

IUPAC2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]benzonitrile
SMILESCN(C)CCN(C)CCN(C)c1ccc(C#N)c(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C33H43ClN6/c1-36(2)16-17-37(3)18-19-38(4)32-15-12-29(25-35)30(24-32)26-39-20-22-40(23-21-39)33(27-8-6-5-7-9-27)28-10-13-31(34)14-11-28/h5-15,24,33H,16-23,26H2,1-4H3
InChIKeyZIQOUABJQONWKQ-UHFFFAOYSA-N
MW559.20 g/mol
LogP5.05
Rot. Bonds12

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

2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]benzonitrile (PubChem CID 166627898) has the molecular formula C33H43ClN6 and a molecular weight of 559.20 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]benzonitrile
PubChem CID166627898
Molecular FormulaC33H43ClN6
Molecular Weight559.20 g/mol
Exact Mass558.32
IUPAC Name2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]benzonitrile
SMILESCN(C)CCN(C)CCN(C)c1ccc(C#N)c(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C33H43ClN6/c1-36(2)16-17-37(3)18-19-38(4)32-15-12-29(25-35)30(24-32)26-39-20-22-40(23-21-39)33(27-8-6-5-7-9-27)28-10-13-31(34)14-11-28/h5-15,24,33H,16-23,26H2,1-4H3
InChIKeyZIQOUABJQONWKQ-UHFFFAOYSA-N
XLogP5.05
TPSA39.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.20
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]benzonitrile?
The IUPAC name of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]benzonitrile (CID 166627898) is 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]benzonitrile.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]benzonitrile?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]benzonitrile is CN(C)CCN(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-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]benzonitrile?
The InChIKey is ZIQOUABJQONWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN6/c1-36(2)16-17-37(3)18-19-38(4)32-15-12-29(25-35)30(24-32)26-39-20-22-40(23-21-39)33(27-8-6-5-7-9-27)28-10-13-31(34)14-11-28/h5-15,24,33H,16-23,26H2,1-4H3.
What are the key properties of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]benzonitrile?
2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]benzonitrile has a molecular weight of 559.20 g/mol, XLogP of 5.05, 12 rotatable bonds, 0 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-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]benzonitrile is sourced from PubChem (CID 166627898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).