1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide

C28H30N4O2 — CID 4915611

IUPAC1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide
SMILESCC(C)NC(=O)c1ccc(-c2nc3cc(C(=O)NC(C)C)ccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C28H30N4O2/c1-18(2)29-27(33)22-12-10-21(11-13-22)26-31-24-16-23(28(34)30-19(3)4)14-15-25(24)32(26)17-20-8-6-5-7-9-20/h5-16,18-19H,17H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyRQSLJBXVCDIMEQ-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.03
Rot. Bonds7

About 1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide

1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide (PubChem CID 4915611) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide
PubChem CID4915611
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide
SMILESCC(C)NC(=O)c1ccc(-c2nc3cc(C(=O)NC(C)C)ccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C28H30N4O2/c1-18(2)29-27(33)22-12-10-21(11-13-22)26-31-24-16-23(28(34)30-19(3)4)14-15-25(24)32(26)17-20-8-6-5-7-9-20/h5-16,18-19H,17H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyRQSLJBXVCDIMEQ-UHFFFAOYSA-N
XLogP5.03
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide (CID 4915611) is 1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide is CC(C)NC(=O)c1ccc(-c2nc3cc(C(=O)NC(C)C)ccc3n2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide?
The InChIKey is RQSLJBXVCDIMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-18(2)29-27(33)22-12-10-21(11-13-22)26-31-24-16-23(28(34)30-19(3)4)14-15-25(24)32(26)17-20-8-6-5-7-9-20/h5-16,18-19H,17H2,1-4H3,(H,29,33)(H,30,34).
What are the key properties of 1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide?
1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 4915611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).