N-[3-(2-methylbut-3-yn-2-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide

C20H18N4O2 — CID 166206630

IUPACN-[3-(2-methylbut-3-yn-2-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide
SMILESC#CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C20H18N4O2/c1-4-20(2,3)24-19(26)13-6-5-7-15(10-13)23-18(25)14-8-9-16-17(11-14)22-12-21-16/h1,5-12H,2-3H3,(H,21,22)(H,23,25)(H,24,26)
InChIKeyZHSPYBMUWCIAHK-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.96
Rot. Bonds4

About N-[3-(2-methylbut-3-yn-2-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide

N-[3-(2-methylbut-3-yn-2-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 166206630) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[3-(2-methylbut-3-yn-2-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methylbut-3-yn-2-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID166206630
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC NameN-[3-(2-methylbut-3-yn-2-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide
SMILESC#CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C20H18N4O2/c1-4-20(2,3)24-19(26)13-6-5-7-15(10-13)23-18(25)14-8-9-16-17(11-14)22-12-21-16/h1,5-12H,2-3H3,(H,21,22)(H,23,25)(H,24,26)
InChIKeyZHSPYBMUWCIAHK-UHFFFAOYSA-N
XLogP2.96
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-carbamoylphenyl)-3H-benzimidazole-5-carboxamide
CID 60630265
N-(3-acetamidophenyl)-3H-benzimidazole-5-carboxamide
CID 27259059
N-(3-chlorophenyl)-3H-benzimidazole-5-carboxamide
CID 18847548
N-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide
CID 67686736
N-quinoxalin-6-yl-3H-benzimidazole-5-carboxamide
CID 110743788
N-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
CID 28739583
tert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917164
N-(3H-benzimidazol-5-yl)-4-(methylamino)benzamide
CID 115161081
2-(3H-benzimidazole-5-carbonylamino)-2-ethylbutanoic acid
CID 79806287
N-(2,3-dichlorophenyl)-3H-benzimidazole-5-carboxamide
CID 18847542
N-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
CID 119475237
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 28639773

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylbut-3-yn-2-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[3-(2-methylbut-3-yn-2-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide (CID 166206630) is N-[3-(2-methylbut-3-yn-2-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[3-(2-methylbut-3-yn-2-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[3-(2-methylbut-3-yn-2-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide is C#CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1.
What is the InChIKey of N-[3-(2-methylbut-3-yn-2-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is ZHSPYBMUWCIAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-4-20(2,3)24-19(26)13-6-5-7-15(10-13)23-18(25)14-8-9-16-17(11-14)22-12-21-16/h1,5-12H,2-3H3,(H,21,22)(H,23,25)(H,24,26).
What are the key properties of N-[3-(2-methylbut-3-yn-2-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide?
N-[3-(2-methylbut-3-yn-2-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylbut-3-yn-2-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 166206630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).