2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile

C33H28N4O — CID 11191177

IUPAC2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc2c(C)cc(-c3nc4cc(C)ccc4o3)cc2n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C33H28N4O/c1-4-7-31-36-32-22(3)17-26(33-35-28-16-21(2)10-15-30(28)38-33)18-29(32)37(31)20-23-11-13-24(14-12-23)27-9-6-5-8-25(27)19-34/h5-6,8-18H,4,7,20H2,1-3H3
InChIKeyTWYOAPGQTJMHGU-UHFFFAOYSA-N
MW496.61 g/mol
LogP8.00
Rot. Bonds6

About 2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile

2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile (PubChem CID 11191177) has the molecular formula C33H28N4O and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
PubChem CID11191177
Molecular FormulaC33H28N4O
Molecular Weight496.61 g/mol
Exact Mass496.23
IUPAC Name2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc2c(C)cc(-c3nc4cc(C)ccc4o3)cc2n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C33H28N4O/c1-4-7-31-36-32-22(3)17-26(33-35-28-16-21(2)10-15-30(28)38-33)18-29(32)37(31)20-23-11-13-24(14-12-23)27-9-6-5-8-25(27)19-34/h5-6,8-18H,4,7,20H2,1-3H3
InChIKeyTWYOAPGQTJMHGU-UHFFFAOYSA-N
XLogP8.00
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile with MolForge

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Related Compounds

2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 54457601
2-(2-cyanophenyl)-5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]benzonitrile
CID 68741725
N-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 57157802
2-[4-[[2-ethyl-6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 19964827
5-[[6-(1-benzyl-5-bromobenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzonitrile
CID 174463529
2-[4-[(2-butyl-6-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 67943935
2-[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-pyridinyl]benzonitrile
CID 19383099
4-[4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]pyridine-3-carbonitrile
CID 19889372
2-[4-[(2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 67943643
tert-butyl [2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1,3-oxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67881269
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde
CID 15295804

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile (CID 11191177) is 2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile is CCCc1nc2c(C)cc(-c3nc4cc(C)ccc4o3)cc2n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile?
The InChIKey is TWYOAPGQTJMHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O/c1-4-7-31-36-32-22(3)17-26(33-35-28-16-21(2)10-15-30(28)38-33)18-29(32)37(31)20-23-11-13-24(14-12-23)27-9-6-5-8-25(27)19-34/h5-6,8-18H,4,7,20H2,1-3H3.
What are the key properties of 2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile has a molecular weight of 496.61 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 11191177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).