2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide

C22H15N3O4 — CID 11315141

IUPAC2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(C(=O)c4ccc5c(c4)OCO5)cc3)[nH]c2c1
InChIInChI=1S/C22H15N3O4/c23-21(27)15-5-7-16-17(9-15)25-22(24-16)13-3-1-12(2-4-13)20(26)14-6-8-18-19(10-14)29-11-28-18/h1-10H,11H2,(H2,23,27)(H,24,25)
InChIKeyMDADHKRNWZRGBZ-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.29
Rot. Bonds4

About 2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide

2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 11315141) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID11315141
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Name2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(C(=O)c4ccc5c(c4)OCO5)cc3)[nH]c2c1
InChIInChI=1S/C22H15N3O4/c23-21(27)15-5-7-16-17(9-15)25-22(24-16)13-3-1-12(2-4-13)20(26)14-6-8-18-19(10-14)29-11-28-18/h1-10H,11H2,(H2,23,27)(H,24,25)
InChIKeyMDADHKRNWZRGBZ-UHFFFAOYSA-N
XLogP3.29
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

bis(2-phenyl-3H-benzimidazol-5-yl)methanone
CID 174583837
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23887674
2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide
CID 174846726
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23831563
4-(1H-benzimidazol-2-yl)benzamide
CID 56736972
1,3-benzodioxole-5-carboxamide;benzoic acid
CID 175362662
2-[4-[(4-chlorophenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 11394800
N-[[3-(6-cyano-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 118709951
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 10113332
2-[4-(thian-4-ylmethyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 11983488
N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 147189272
4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 71731138

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide (CID 11315141) is 2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide is NC(=O)c1ccc2nc(-c3ccc(C(=O)c4ccc5c(c4)OCO5)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is MDADHKRNWZRGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4/c23-21(27)15-5-7-16-17(9-15)25-22(24-16)13-3-1-12(2-4-13)20(26)14-6-8-18-19(10-14)29-11-28-18/h1-10H,11H2,(H2,23,27)(H,24,25).
What are the key properties of 2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide?
2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 385.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11315141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).