3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzimidazole-4-carboxamide

C25H30N6O3 — CID 42276187

IUPAC3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzimidazole-4-carboxamide
SMILESCc1nc2cc(NC(=O)C(C)C)cc(C(=O)NCCN3CCNC3=O)c2n1Cc1ccccc1
InChIInChI=1S/C25H30N6O3/c1-16(2)23(32)29-19-13-20(24(33)26-9-11-30-12-10-27-25(30)34)22-21(14-19)28-17(3)31(22)15-18-7-5-4-6-8-18/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,26,33)(H,27,34)(H,29,32)
InChIKeyJQISWUNJILYIMS-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.74
Rot. Bonds8

About 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzimidazole-4-carboxamide

3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzimidazole-4-carboxamide (PubChem CID 42276187) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzimidazole-4-carboxamide
PubChem CID42276187
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzimidazole-4-carboxamide
SMILESCc1nc2cc(NC(=O)C(C)C)cc(C(=O)NCCN3CCNC3=O)c2n1Cc1ccccc1
InChIInChI=1S/C25H30N6O3/c1-16(2)23(32)29-19-13-20(24(33)26-9-11-30-12-10-27-25(30)34)22-21(14-19)28-17(3)31(22)15-18-7-5-4-6-8-18/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,26,33)(H,27,34)(H,29,32)
InChIKeyJQISWUNJILYIMS-UHFFFAOYSA-N
XLogP2.74
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzimidazole-4-carboxamide?
The IUPAC name of 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzimidazole-4-carboxamide (CID 42276187) is 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzimidazole-4-carboxamide.
What is the SMILES notation for 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzimidazole-4-carboxamide?
The canonical SMILES for 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzimidazole-4-carboxamide is Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)NCCN3CCNC3=O)c2n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzimidazole-4-carboxamide?
The InChIKey is JQISWUNJILYIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-16(2)23(32)29-19-13-20(24(33)26-9-11-30-12-10-27-25(30)34)22-21(14-19)28-17(3)31(22)15-18-7-5-4-6-8-18/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,26,33)(H,27,34)(H,29,32).
What are the key properties of 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzimidazole-4-carboxamide?
3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzimidazole-4-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 42276187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).