2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile

C33H26N4O2 — CID 54457601

IUPAC2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc2c(C)cc(N3C(=O)c4ccccc4C3=O)cc2n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C33H26N4O2/c1-3-8-30-35-31-21(2)17-25(37-32(38)27-11-6-7-12-28(27)33(37)39)18-29(31)36(30)20-22-13-15-23(16-14-22)26-10-5-4-9-24(26)19-34/h4-7,9-18H,3,8,20H2,1-2H3
InChIKeyWZHSZEYGIDDGDD-UHFFFAOYSA-N
MW510.60 g/mol
LogP6.68
Rot. Bonds6

About 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile

2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile (PubChem CID 54457601) has the molecular formula C33H26N4O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
PubChem CID54457601
Molecular FormulaC33H26N4O2
Molecular Weight510.60 g/mol
Exact Mass510.21
IUPAC Name2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc2c(C)cc(N3C(=O)c4ccccc4C3=O)cc2n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C33H26N4O2/c1-3-8-30-35-31-21(2)17-25(37-32(38)27-11-6-7-12-28(27)33(37)39)18-29(31)36(30)20-22-13-15-23(16-14-22)26-10-5-4-9-24(26)19-34/h4-7,9-18H,3,8,20H2,1-2H3
InChIKeyWZHSZEYGIDDGDD-UHFFFAOYSA-N
XLogP6.68
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67732890
N-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 57157802
2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 11191177
2-(2-cyanophenyl)-5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]benzonitrile
CID 68741725
4-[4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]pyridine-3-carbonitrile
CID 19889372
2-[4-[[5-(4-hydroxyphenyl)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 68879186
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile
CID 67940303
2-[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-pyridinyl]benzonitrile
CID 19383099
2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 68878457
[2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate
CID 67845208
5-[[6-(1-benzyl-5-bromobenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzonitrile
CID 174463529

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile (CID 54457601) is 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile is CCCc1nc2c(C)cc(N3C(=O)c4ccccc4C3=O)cc2n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile?
The InChIKey is WZHSZEYGIDDGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O2/c1-3-8-30-35-31-21(2)17-25(37-32(38)27-11-6-7-12-28(27)33(37)39)18-29(31)36(30)20-22-13-15-23(16-14-22)26-10-5-4-9-24(26)19-34/h4-7,9-18H,3,8,20H2,1-2H3.
What are the key properties of 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile?
2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile has a molecular weight of 510.60 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 54457601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).