4-[1-amino-3-(dimethylamino)propyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile

C24H33N5 — CID 135144468

IUPAC4-[1-amino-3-(dimethylamino)propyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile
SMILESCc1ccc(N2CCN(Cc3cc(C(N)CCN(C)C)ccc3C#N)CC2)cc1
InChIInChI=1S/C24H33N5/c1-19-4-8-23(9-5-19)29-14-12-28(13-15-29)18-22-16-20(6-7-21(22)17-25)24(26)10-11-27(2)3/h4-9,16,24H,10-15,18,26H2,1-3H3
InChIKeyVCOXVTNVNWMJDH-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.14
Rot. Bonds7

About 4-[1-amino-3-(dimethylamino)propyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile

4-[1-amino-3-(dimethylamino)propyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 135144468) has the molecular formula C24H33N5 and a molecular weight of 391.56 g/mol. Its IUPAC name is 4-[1-amino-3-(dimethylamino)propyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[1-amino-3-(dimethylamino)propyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID135144468
Molecular FormulaC24H33N5
Molecular Weight391.56 g/mol
Exact Mass391.27
IUPAC Name4-[1-amino-3-(dimethylamino)propyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile
SMILESCc1ccc(N2CCN(Cc3cc(C(N)CCN(C)C)ccc3C#N)CC2)cc1
InChIInChI=1S/C24H33N5/c1-19-4-8-23(9-5-19)29-14-12-28(13-15-29)18-22-16-20(6-7-21(22)17-25)24(26)10-11-27(2)3/h4-9,16,24H,10-15,18,26H2,1-3H3
InChIKeyVCOXVTNVNWMJDH-UHFFFAOYSA-N
XLogP3.14
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-4-(p-toluidino)piperidine-4-carbonitrile
CID 70417
2-(Benzylamino)-4-(4-methylpiperazin-1-yl)benzonitrile
CID 11601955
Dimethyl-{4-[1-(4-phenyl-piperazin-1-yl)-2-(2-p-tolyl-ethylamino)-ethyl]-phenyl}-amine
CID 44400944
(4-{2-[2-(4-tert-Butyl-phenyl)-2-(4-cyclohexyl-piperazin-1-yl)-ethylamino]-ethyl}-phenyl)-dimethyl-amine
CID 44401177
1-[2-(2-Methylphenyl)phenyl]piperazine
CID 60196079
1-[3-(2-Methylphenyl)phenyl]piperazine
CID 60196080
1-Methyl-4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]-1,4-diazepane
CID 86300181
2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
CID 135144497
N2-[2-(4-phenylpiperazin-1-yl)ethyl]-N2-propyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine
CID 24754330
1-[2-(3,4-Dimethylphenyl)phenyl]piperazine
CID 60195993
1-[3-(3,4-Dimethylphenyl)phenyl]piperazine
CID 60195994
(2S)-2-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-N-propyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine
CID 71660284

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-3-(dimethylamino)propyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[1-amino-3-(dimethylamino)propyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile (CID 135144468) is 4-[1-amino-3-(dimethylamino)propyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[1-amino-3-(dimethylamino)propyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[1-amino-3-(dimethylamino)propyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile is Cc1ccc(N2CCN(Cc3cc(C(N)CCN(C)C)ccc3C#N)CC2)cc1.
What is the InChIKey of 4-[1-amino-3-(dimethylamino)propyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is VCOXVTNVNWMJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5/c1-19-4-8-23(9-5-19)29-14-12-28(13-15-29)18-22-16-20(6-7-21(22)17-25)24(26)10-11-27(2)3/h4-9,16,24H,10-15,18,26H2,1-3H3.
What are the key properties of 4-[1-amino-3-(dimethylamino)propyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile?
4-[1-amino-3-(dimethylamino)propyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 391.56 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-3-(dimethylamino)propyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 135144468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).