4-[[5-[5-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzonitrile

C41H42N8O — CID 18474037

IUPAC4-[[5-[5-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzonitrile
SMILESCn1c(CNc2ccc(C#N)cc2)nc2cc(CC(C)(C)C(=O)C(C)(C)Cc3ccc4c(c3)nc(CNc3ccc(C#N)cc3)n4C)ccc21
InChIInChI=1S/C41H42N8O/c1-40(2,21-29-11-17-35-33(19-29)46-37(48(35)5)25-44-31-13-7-27(23-42)8-14-31)39(50)41(3,4)22-30-12-18-36-34(20-30)47-38(49(36)6)26-45-32-15-9-28(24-43)10-16-32/h7-20,44-45H,21-22,25-26H2,1-6H3
InChIKeyCVPHKFBHOFIVLE-UHFFFAOYSA-N
MW662.84 g/mol
LogP7.83
Rot. Bonds12

About 4-[[5-[5-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzonitrile

4-[[5-[5-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzonitrile (PubChem CID 18474037) has the molecular formula C41H42N8O and a molecular weight of 662.84 g/mol. Its IUPAC name is 4-[[5-[5-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[5-[5-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzonitrile
PubChem CID18474037
Molecular FormulaC41H42N8O
Molecular Weight662.84 g/mol
Exact Mass662.35
IUPAC Name4-[[5-[5-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzonitrile
SMILESCn1c(CNc2ccc(C#N)cc2)nc2cc(CC(C)(C)C(=O)C(C)(C)Cc3ccc4c(c3)nc(CNc3ccc(C#N)cc3)n4C)ccc21
InChIInChI=1S/C41H42N8O/c1-40(2,21-29-11-17-35-33(19-29)46-37(48(35)5)25-44-31-13-7-27(23-42)8-14-31)39(50)41(3,4)22-30-12-18-36-34(20-30)47-38(49(36)6)26-45-32-15-9-28(24-43)10-16-32/h7-20,44-45H,21-22,25-26H2,1-6H3
InChIKeyCVPHKFBHOFIVLE-UHFFFAOYSA-N
XLogP7.83
TPSA124.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[5-[5-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzonitrile?
The IUPAC name of 4-[[5-[5-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzonitrile (CID 18474037) is 4-[[5-[5-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzonitrile.
What is the SMILES notation for 4-[[5-[5-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzonitrile?
The canonical SMILES for 4-[[5-[5-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzonitrile is Cn1c(CNc2ccc(C#N)cc2)nc2cc(CC(C)(C)C(=O)C(C)(C)Cc3ccc4c(c3)nc(CNc3ccc(C#N)cc3)n4C)ccc21.
What is the InChIKey of 4-[[5-[5-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzonitrile?
The InChIKey is CVPHKFBHOFIVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N8O/c1-40(2,21-29-11-17-35-33(19-29)46-37(48(35)5)25-44-31-13-7-27(23-42)8-14-31)39(50)41(3,4)22-30-12-18-36-34(20-30)47-38(49(36)6)26-45-32-15-9-28(24-43)10-16-32/h7-20,44-45H,21-22,25-26H2,1-6H3.
What are the key properties of 4-[[5-[5-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzonitrile?
4-[[5-[5-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzonitrile has a molecular weight of 662.84 g/mol, XLogP of 7.83, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazol-5-yl]-2,2,4,4-tetramethyl-3-oxopentyl]-1-methylbenzimidazol-2-yl]methylamino]benzonitrile is sourced from PubChem (CID 18474037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).