2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethylcarbamic acid

C21H19N7O4 — CID 68600786

IUPAC2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethylcarbamic acid
SMILESO=C(O)NCCc1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C21H19N7O4/c29-18(25-13-6-2-1-5-12(13)9-10-22-21(31)32)16-17(24-11-23-16)19(30)28-20-26-14-7-3-4-8-15(14)27-20/h1-8,11,22H,9-10H2,(H,23,24)(H,25,29)(H,31,32)(H2,26,27,28,30)
InChIKeyBVXZOSQYBKYMST-UHFFFAOYSA-N
MW433.43 g/mol
LogP2.60
Rot. Bonds7

About 2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethylcarbamic acid

2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethylcarbamic acid (PubChem CID 68600786) has the molecular formula C21H19N7O4 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethylcarbamic acid
PubChem CID68600786
Molecular FormulaC21H19N7O4
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC Name2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethylcarbamic acid
SMILESO=C(O)NCCc1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C21H19N7O4/c29-18(25-13-6-2-1-5-12(13)9-10-22-21(31)32)16-17(24-11-23-16)19(30)28-20-26-14-7-3-4-8-15(14)27-20/h1-8,11,22H,9-10H2,(H,23,24)(H,25,29)(H,31,32)(H2,26,27,28,30)
InChIKeyBVXZOSQYBKYMST-UHFFFAOYSA-N
XLogP2.60
TPSA164.89 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 52.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(1H-benzimidazol-2-yl)-4-N-[2-(trifluoromethyl)phenyl]-1H-imidazole-4,5-dicarboxamide
CID 24984741
5-N-(1H-benzimidazol-2-yl)-4-N-(2-methylsulfonylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 24985602
5-N-(1H-benzimidazol-2-yl)-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-imidazole-4,5-dicarboxamide
CID 24984746
5-N-(1H-benzimidazol-2-yl)-4-N-(4-methoxyphenyl)-1H-imidazole-4,5-dicarboxamide
CID 24984917
5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-6-propan-2-ylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 24984418
4-[2-(1H-benzimidazol-2-yl)acetyl]-N-(2-chlorophenyl)-1H-imidazole-5-carboxamide
CID 59349397
5-N-(1H-benzimidazol-2-yl)-4-N-(3-propan-2-ylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 24985261
5-N-(6-bromo-1H-benzimidazol-2-yl)-4-N-(5-bromo-2-methylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 59349460
4-N-(1H-benzimidazol-2-yl)-5-N-[(3-methoxyphenyl)methyl]-1H-imidazole-4,5-dicarboxamide
CID 24985262
5-N-(1H-benzimidazol-2-yl)-4-N-(4-piperidin-1-yloxyphenyl)-1H-imidazole-4,5-dicarboxamide
CID 91532883
4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid
CID 66623561
5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 59349439

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethylcarbamic acid?
The IUPAC name of 2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethylcarbamic acid (CID 68600786) is 2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethylcarbamic acid.
What is the SMILES notation for 2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethylcarbamic acid?
The canonical SMILES for 2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethylcarbamic acid is O=C(O)NCCc1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethylcarbamic acid?
The InChIKey is BVXZOSQYBKYMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O4/c29-18(25-13-6-2-1-5-12(13)9-10-22-21(31)32)16-17(24-11-23-16)19(30)28-20-26-14-7-3-4-8-15(14)27-20/h1-8,11,22H,9-10H2,(H,23,24)(H,25,29)(H,31,32)(H2,26,27,28,30).
What are the key properties of 2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethylcarbamic acid?
2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethylcarbamic acid has a molecular weight of 433.43 g/mol, XLogP of 2.60, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethylcarbamic acid is sourced from PubChem (CID 68600786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).