N-benzoyl-N'-(2-ethoxycarbonyl-3-methylimidazol-3-ium-1-yl)carbamimidate

C15H16N4O4 — CID 135538094

IUPACN-benzoyl-N'-(2-ethoxycarbonyl-3-methylimidazol-3-ium-1-yl)carbamimidate
SMILESCCOC(=O)c1n(/N=C(/[O-])NC(=O)c2ccccc2)cc[n+]1C
InChIInChI=1S/C15H16N4O4/c1-3-23-14(21)13-18(2)9-10-19(13)17-15(22)16-12(20)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H-,16,17,20,21,22)
InChIKeyOHFLRBFQPPUAIZ-UHFFFAOYSA-N
MW316.32 g/mol
LogP-0.60
Rot. Bonds4

About N-benzoyl-N'-(2-ethoxycarbonyl-3-methylimidazol-3-ium-1-yl)carbamimidate

N-benzoyl-N'-(2-ethoxycarbonyl-3-methylimidazol-3-ium-1-yl)carbamimidate (PubChem CID 135538094) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is N-benzoyl-N'-(2-ethoxycarbonyl-3-methylimidazol-3-ium-1-yl)carbamimidate.

Molecular Properties

Compound NameN-benzoyl-N'-(2-ethoxycarbonyl-3-methylimidazol-3-ium-1-yl)carbamimidate
PubChem CID135538094
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC NameN-benzoyl-N'-(2-ethoxycarbonyl-3-methylimidazol-3-ium-1-yl)carbamimidate
SMILESCCOC(=O)c1n(/N=C(/[O-])NC(=O)c2ccccc2)cc[n+]1C
InChIInChI=1S/C15H16N4O4/c1-3-23-14(21)13-18(2)9-10-19(13)17-15(22)16-12(20)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H-,16,17,20,21,22)
InChIKeyOHFLRBFQPPUAIZ-UHFFFAOYSA-N
XLogP-0.60
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-benzoyl-N'-(2-ethoxycarbonyl-3-methylimidazol-3-ium-1-yl)carbamimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzoyl-N'-(2-ethoxycarbonyl-3-methylimidazol-3-ium-1-yl)carbamimidate?
The IUPAC name of N-benzoyl-N'-(2-ethoxycarbonyl-3-methylimidazol-3-ium-1-yl)carbamimidate (CID 135538094) is N-benzoyl-N'-(2-ethoxycarbonyl-3-methylimidazol-3-ium-1-yl)carbamimidate.
What is the SMILES notation for N-benzoyl-N'-(2-ethoxycarbonyl-3-methylimidazol-3-ium-1-yl)carbamimidate?
The canonical SMILES for N-benzoyl-N'-(2-ethoxycarbonyl-3-methylimidazol-3-ium-1-yl)carbamimidate is CCOC(=O)c1n(/N=C(/[O-])NC(=O)c2ccccc2)cc[n+]1C.
What is the InChIKey of N-benzoyl-N'-(2-ethoxycarbonyl-3-methylimidazol-3-ium-1-yl)carbamimidate?
The InChIKey is OHFLRBFQPPUAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-3-23-14(21)13-18(2)9-10-19(13)17-15(22)16-12(20)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H-,16,17,20,21,22).
What are the key properties of N-benzoyl-N'-(2-ethoxycarbonyl-3-methylimidazol-3-ium-1-yl)carbamimidate?
N-benzoyl-N'-(2-ethoxycarbonyl-3-methylimidazol-3-ium-1-yl)carbamimidate has a molecular weight of 316.32 g/mol, XLogP of -0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzoyl-N'-(2-ethoxycarbonyl-3-methylimidazol-3-ium-1-yl)carbamimidate is sourced from PubChem (CID 135538094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).