methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate

C16H14N4O3 — CID 108886048

IUPACmethyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C16H14N4O3/c1-23-15(21)10-3-2-4-11(7-10)19-16(22)20-12-5-6-13-14(8-12)18-9-17-13/h2-9H,1H3,(H,17,18)(H2,19,20,22)
InChIKeyNRGAOSJZQXVGNI-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.99
Rot. Bonds3

About methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate

methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate (PubChem CID 108886048) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate
PubChem CID108886048
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Namemethyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C16H14N4O3/c1-23-15(21)10-3-2-4-11(7-10)19-16(22)20-12-5-6-13-14(8-12)18-9-17-13/h2-9H,1H3,(H,17,18)(H2,19,20,22)
InChIKeyNRGAOSJZQXVGNI-UHFFFAOYSA-N
XLogP2.99
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3H-benzimidazol-5-yl)-3-(3-methoxyphenyl)urea
CID 108869161
1-(3H-benzimidazol-5-yl)-3-(4-hydroxyphenyl)urea
CID 108885789
1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea
CID 108886002
1-amino-3-(3H-benzimidazol-5-yl)urea
CID 115192411
N-(3-acetamidophenyl)-3H-benzimidazole-5-carboxamide
CID 27259059
1-(3H-benzimidazol-5-yl)-3-(5-methyl-2-pyridinyl)urea
CID 108886074
N-(3H-benzimidazol-5-yl)carbamoyl chloride
CID 115194411
3H-benzimidazol-5-ylcarbamothioic S-acid
CID 115169734
1-(3H-benzimidazol-5-yl)-3-(1H-indazol-6-yl)urea
CID 108885965
1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea
CID 108885972
methyl 3-(3H-benzimidazol-5-ylamino)-2,2-dimethyl-3-oxopropanoate
CID 115174752
methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate)
CID 158454175

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate?
The IUPAC name of methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate (CID 108886048) is methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate?
The canonical SMILES for methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate is COC(=O)c1cccc(NC(=O)Nc2ccc3nc[nH]c3c2)c1.
What is the InChIKey of methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate?
The InChIKey is NRGAOSJZQXVGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-23-15(21)10-3-2-4-11(7-10)19-16(22)20-12-5-6-13-14(8-12)18-9-17-13/h2-9H,1H3,(H,17,18)(H2,19,20,22).
What are the key properties of methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate?
methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate has a molecular weight of 310.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate is sourced from PubChem (CID 108886048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).