3-methyl-N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]imidazole-4-carboxamide

C25H21N5O — CID 44530850

IUPAC3-methyl-N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]imidazole-4-carboxamide
SMILESCc1cccc2[nH]c(-c3ccc(-c4cccc(NC(=O)c5cncn5C)c4)cc3)nc12
InChIInChI=1S/C25H21N5O/c1-16-5-3-8-21-23(16)29-24(28-21)18-11-9-17(10-12-18)19-6-4-7-20(13-19)27-25(31)22-14-26-15-30(22)2/h3-15H,1-2H3,(H,27,31)(H,28,29)
InChIKeyVNRQBZOBSQEMRV-UHFFFAOYSA-N
MW407.48 g/mol
LogP5.19
Rot. Bonds4

About 3-methyl-N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]imidazole-4-carboxamide

3-methyl-N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]imidazole-4-carboxamide (PubChem CID 44530850) has the molecular formula C25H21N5O and a molecular weight of 407.48 g/mol. Its IUPAC name is 3-methyl-N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]imidazole-4-carboxamide
PubChem CID44530850
Molecular FormulaC25H21N5O
Molecular Weight407.48 g/mol
Exact Mass407.17
IUPAC Name3-methyl-N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]imidazole-4-carboxamide
SMILESCc1cccc2[nH]c(-c3ccc(-c4cccc(NC(=O)c5cncn5C)c4)cc3)nc12
InChIInChI=1S/C25H21N5O/c1-16-5-3-8-21-23(16)29-24(28-21)18-11-9-17(10-12-18)19-6-4-7-20(13-19)27-25(31)22-14-26-15-30(22)2/h3-15H,1-2H3,(H,27,31)(H,28,29)
InChIKeyVNRQBZOBSQEMRV-UHFFFAOYSA-N
XLogP5.19
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-methyl-N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]imidazole-4-carboxamide (CID 44530850) is 3-methyl-N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]imidazole-4-carboxamide is Cc1cccc2[nH]c(-c3ccc(-c4cccc(NC(=O)c5cncn5C)c4)cc3)nc12.
What is the InChIKey of 3-methyl-N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]imidazole-4-carboxamide?
The InChIKey is VNRQBZOBSQEMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O/c1-16-5-3-8-21-23(16)29-24(28-21)18-11-9-17(10-12-18)19-6-4-7-20(13-19)27-25(31)22-14-26-15-30(22)2/h3-15H,1-2H3,(H,27,31)(H,28,29).
What are the key properties of 3-methyl-N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]imidazole-4-carboxamide?
3-methyl-N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]imidazole-4-carboxamide has a molecular weight of 407.48 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 44530850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).