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

C24H33N5O — CID 135144453

IUPAC4-[2-(dimethylamino)-1-(methylamino)ethyl]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile
SMILESCNC(CN(C)C)c1ccc(C#N)c(CN2CCN(c3ccc(OC)cc3)CC2)c1
InChIInChI=1S/C24H33N5O/c1-26-24(18-27(2)3)19-5-6-20(16-25)21(15-19)17-28-11-13-29(14-12-28)22-7-9-23(30-4)10-8-22/h5-10,15,24,26H,11-14,17-18H2,1-4H3
InChIKeySPUGJVIIHZYGLS-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.71
Rot. Bonds8

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

4-[2-(dimethylamino)-1-(methylamino)ethyl]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 135144453) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-1-(methylamino)ethyl]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(dimethylamino)-1-(methylamino)ethyl]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID135144453
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Name4-[2-(dimethylamino)-1-(methylamino)ethyl]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile
SMILESCNC(CN(C)C)c1ccc(C#N)c(CN2CCN(c3ccc(OC)cc3)CC2)c1
InChIInChI=1S/C24H33N5O/c1-26-24(18-27(2)3)19-5-6-20(16-25)21(15-19)17-28-11-13-29(14-12-28)22-7-9-23(30-4)10-8-22/h5-10,15,24,26H,11-14,17-18H2,1-4H3
InChIKeySPUGJVIIHZYGLS-UHFFFAOYSA-N
XLogP2.71
TPSA54.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-[2-(dimethylamino)-1-(methylamino)ethyl]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-amino-3-(dimethylamino)propyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile
CID 135144468
2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
CID 135144430
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 18133538
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 8587506
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 21001906
2-[[4-(4-cyclopentylphenyl)piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
CID 135144393
1-(4-methoxyphenyl)-4-[3-(4-methoxyphenyl)butyl]piperazine
CID 71277666
1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1376801
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 42858719
1-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 6456141
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-1-(methylamino)ethyl]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[2-(dimethylamino)-1-(methylamino)ethyl]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile (CID 135144453) is 4-[2-(dimethylamino)-1-(methylamino)ethyl]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[2-(dimethylamino)-1-(methylamino)ethyl]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[2-(dimethylamino)-1-(methylamino)ethyl]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile is CNC(CN(C)C)c1ccc(C#N)c(CN2CCN(c3ccc(OC)cc3)CC2)c1.
What is the InChIKey of 4-[2-(dimethylamino)-1-(methylamino)ethyl]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is SPUGJVIIHZYGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O/c1-26-24(18-27(2)3)19-5-6-20(16-25)21(15-19)17-28-11-13-29(14-12-28)22-7-9-23(30-4)10-8-22/h5-10,15,24,26H,11-14,17-18H2,1-4H3.
What are the key properties of 4-[2-(dimethylamino)-1-(methylamino)ethyl]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile?
4-[2-(dimethylamino)-1-(methylamino)ethyl]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 407.56 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-1-(methylamino)ethyl]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 135144453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).