ethyl 1-(benzoylcarbamoylamino)-3-methylbenzimidazol-3-ium-2-carboxylate

C19H19N4O4+ — CID 10937432

IUPACethyl 1-(benzoylcarbamoylamino)-3-methylbenzimidazol-3-ium-2-carboxylate
SMILESCCOC(=O)c1n(NC(=O)NC(=O)c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C19H18N4O4/c1-3-27-18(25)17-22(2)14-11-7-8-12-15(14)23(17)21-19(26)20-16(24)13-9-5-4-6-10-13/h4-12H,3H2,1-2H3,(H-,20,21,24,25,26)/p+1
InChIKeyASYVDJDZYPAUHR-UHFFFAOYSA-O
MW367.39 g/mol
LogP1.74
Rot. Bonds4

About ethyl 1-(benzoylcarbamoylamino)-3-methylbenzimidazol-3-ium-2-carboxylate

ethyl 1-(benzoylcarbamoylamino)-3-methylbenzimidazol-3-ium-2-carboxylate (PubChem CID 10937432) has the molecular formula C19H19N4O4+ and a molecular weight of 367.39 g/mol. Its IUPAC name is ethyl 1-(benzoylcarbamoylamino)-3-methylbenzimidazol-3-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzoylcarbamoylamino)-3-methylbenzimidazol-3-ium-2-carboxylate
PubChem CID10937432
Molecular FormulaC19H19N4O4+
Molecular Weight367.39 g/mol
Exact Mass367.14
IUPAC Nameethyl 1-(benzoylcarbamoylamino)-3-methylbenzimidazol-3-ium-2-carboxylate
SMILESCCOC(=O)c1n(NC(=O)NC(=O)c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C19H18N4O4/c1-3-27-18(25)17-22(2)14-11-7-8-12-15(14)23(17)21-19(26)20-16(24)13-9-5-4-6-10-13/h4-12H,3H2,1-2H3,(H-,20,21,24,25,26)/p+1
InChIKeyASYVDJDZYPAUHR-UHFFFAOYSA-O
XLogP1.74
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-benzoyl-N'-(2-ethoxycarbonyl-3-methylimidazol-3-ium-1-yl)carbamimidate
CID 135538094
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CID 158970570
CID 158970570
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CID 11069002
O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate
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1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
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CID 23150750

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzoylcarbamoylamino)-3-methylbenzimidazol-3-ium-2-carboxylate?
The IUPAC name of ethyl 1-(benzoylcarbamoylamino)-3-methylbenzimidazol-3-ium-2-carboxylate (CID 10937432) is ethyl 1-(benzoylcarbamoylamino)-3-methylbenzimidazol-3-ium-2-carboxylate.
What is the SMILES notation for ethyl 1-(benzoylcarbamoylamino)-3-methylbenzimidazol-3-ium-2-carboxylate?
The canonical SMILES for ethyl 1-(benzoylcarbamoylamino)-3-methylbenzimidazol-3-ium-2-carboxylate is CCOC(=O)c1n(NC(=O)NC(=O)c2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of ethyl 1-(benzoylcarbamoylamino)-3-methylbenzimidazol-3-ium-2-carboxylate?
The InChIKey is ASYVDJDZYPAUHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18N4O4/c1-3-27-18(25)17-22(2)14-11-7-8-12-15(14)23(17)21-19(26)20-16(24)13-9-5-4-6-10-13/h4-12H,3H2,1-2H3,(H-,20,21,24,25,26)/p+1.
What are the key properties of ethyl 1-(benzoylcarbamoylamino)-3-methylbenzimidazol-3-ium-2-carboxylate?
ethyl 1-(benzoylcarbamoylamino)-3-methylbenzimidazol-3-ium-2-carboxylate has a molecular weight of 367.39 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzoylcarbamoylamino)-3-methylbenzimidazol-3-ium-2-carboxylate is sourced from PubChem (CID 10937432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).