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

C38H53N5 — CID 150667357

IUPAC2-[[4-[bis(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
SMILESCN(C)CCN(C)c1ccc(C#N)c(CN2CCN(C(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)CC2)c1
InChIInChI=1S/C38H53N5/c1-37(2,3)33-15-10-29(11-16-33)36(30-12-17-34(18-13-30)38(4,5)6)43-24-22-42(23-25-43)28-32-26-35(19-14-31(32)27-39)41(9)21-20-40(7)8/h10-19,26,36H,20-25,28H2,1-9H3
InChIKeyJFDQECHFJMPNPA-UHFFFAOYSA-N
MW579.88 g/mol
LogP7.06
Rot. Bonds9

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

2-[[4-[bis(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile (PubChem CID 150667357) has the molecular formula C38H53N5 and a molecular weight of 579.88 g/mol. Its IUPAC name is 2-[[4-[bis(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile.

Molecular Properties

Compound Name2-[[4-[bis(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
PubChem CID150667357
Molecular FormulaC38H53N5
Molecular Weight579.88 g/mol
Exact Mass579.43
IUPAC Name2-[[4-[bis(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
SMILESCN(C)CCN(C)c1ccc(C#N)c(CN2CCN(C(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)CC2)c1
InChIInChI=1S/C38H53N5/c1-37(2,3)33-15-10-29(11-16-33)36(30-12-17-34(18-13-30)38(4,5)6)43-24-22-42(23-25-43)28-32-26-35(19-14-31(32)27-39)41(9)21-20-40(7)8/h10-19,26,36H,20-25,28H2,1-9H3
InChIKeyJFDQECHFJMPNPA-UHFFFAOYSA-N
XLogP7.06
TPSA36.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.88
LogP ≤ 57.06
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-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
The IUPAC name of 2-[[4-[bis(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile (CID 150667357) is 2-[[4-[bis(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile.
What is the SMILES notation for 2-[[4-[bis(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
The canonical SMILES for 2-[[4-[bis(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile is CN(C)CCN(C)c1ccc(C#N)c(CN2CCN(C(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)CC2)c1.
What is the InChIKey of 2-[[4-[bis(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
The InChIKey is JFDQECHFJMPNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N5/c1-37(2,3)33-15-10-29(11-16-33)36(30-12-17-34(18-13-30)38(4,5)6)43-24-22-42(23-25-43)28-32-26-35(19-14-31(32)27-39)41(9)21-20-40(7)8/h10-19,26,36H,20-25,28H2,1-9H3.
What are the key properties of 2-[[4-[bis(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile?
2-[[4-[bis(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile has a molecular weight of 579.88 g/mol, XLogP of 7.06, 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-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile is sourced from PubChem (CID 150667357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).