4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]benzonitrile

C34H29N3 — CID 150089976

IUPAC4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]benzonitrile
SMILESCc1ccc(N(Cc2ccccc2)c2ccc(N(Cc3ccccc3)c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C34H29N3/c1-27-12-16-31(17-13-27)36(25-29-8-4-2-5-9-29)33-20-22-34(23-21-33)37(26-30-10-6-3-7-11-30)32-18-14-28(24-35)15-19-32/h2-23H,25-26H2,1H3
InChIKeyDTAACSTUDBPOMR-UHFFFAOYSA-N
MW479.63 g/mol
LogP8.54
Rot. Bonds8

About 4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]benzonitrile

4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]benzonitrile (PubChem CID 150089976) has the molecular formula C34H29N3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]benzonitrile.

Molecular Properties

Compound Name4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]benzonitrile
PubChem CID150089976
Molecular FormulaC34H29N3
Molecular Weight479.63 g/mol
Exact Mass479.24
IUPAC Name4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]benzonitrile
SMILESCc1ccc(N(Cc2ccccc2)c2ccc(N(Cc3ccccc3)c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C34H29N3/c1-27-12-16-31(17-13-27)36(25-29-8-4-2-5-9-29)33-20-22-34(23-21-33)37(26-30-10-6-3-7-11-30)32-18-14-28(24-35)15-19-32/h2-23H,25-26H2,1H3
InChIKeyDTAACSTUDBPOMR-UHFFFAOYSA-N
XLogP8.54
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]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

N-(4-cyanophenyl)-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 60522601
4-(4-cyano-N-ethylanilino)benzonitrile
CID 102137566
2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide
CID 155028100
ethyl 2-(N-benzyl-4-cyanoanilino)-1,3-thiazole-4-carboxylate
CID 135354127
methanimine;4-methyl-N-[[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]methyl]-N-phenylaniline
CID 143688423
N-(4-cyanophenyl)-4-methyl-N-phenylbenzenesulfonamide
CID 22292988
4-[(4-hydroxyphenyl)methyl-pyridin-3-ylamino]benzonitrile
CID 23508486
4-[1-(4-methylphenyl)-1-phenylpropyl]benzonitrile
CID 134172030
N-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol
CID 145326600
2-(N-acetyl-4-cyanoanilino)-N-benzyl-N-phenylacetamide
CID 113181175
benzyl(cyano)cyanamide
CID 151460477
3-[N-methyl-4-(N-(4-methylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(4-methylphenyl)anilino)anilino]benzonitrile;1-N-methyl-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 158097800

Frequently Asked Questions

What is the IUPAC name of 4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]benzonitrile?
The IUPAC name of 4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]benzonitrile (CID 150089976) is 4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]benzonitrile.
What is the SMILES notation for 4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]benzonitrile?
The canonical SMILES for 4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]benzonitrile is Cc1ccc(N(Cc2ccccc2)c2ccc(N(Cc3ccccc3)c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of 4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]benzonitrile?
The InChIKey is DTAACSTUDBPOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3/c1-27-12-16-31(17-13-27)36(25-29-8-4-2-5-9-29)33-20-22-34(23-21-33)37(26-30-10-6-3-7-11-30)32-18-14-28(24-35)15-19-32/h2-23H,25-26H2,1H3.
What are the key properties of 4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]benzonitrile?
4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]benzonitrile has a molecular weight of 479.63 g/mol, XLogP of 8.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]benzonitrile is sourced from PubChem (CID 150089976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).