ethyl 3-[(3-methylphenyl)methyl]-2-oxobenzimidazole-1-carboxylate

C18H18N2O3 — CID 1484091

IUPACethyl 3-[(3-methylphenyl)methyl]-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(=O)n(Cc2cccc(C)c2)c2ccccc21
InChIInChI=1S/C18H18N2O3/c1-3-23-18(22)20-16-10-5-4-9-15(16)19(17(20)21)12-14-8-6-7-13(2)11-14/h4-11H,3,12H2,1-2H3
InChIKeyPUBGOSURGOTCNE-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.16
Rot. Bonds3

About ethyl 3-[(3-methylphenyl)methyl]-2-oxobenzimidazole-1-carboxylate

ethyl 3-[(3-methylphenyl)methyl]-2-oxobenzimidazole-1-carboxylate (PubChem CID 1484091) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 3-[(3-methylphenyl)methyl]-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-methylphenyl)methyl]-2-oxobenzimidazole-1-carboxylate
PubChem CID1484091
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Nameethyl 3-[(3-methylphenyl)methyl]-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(=O)n(Cc2cccc(C)c2)c2ccccc21
InChIInChI=1S/C18H18N2O3/c1-3-23-18(22)20-16-10-5-4-9-15(16)19(17(20)21)12-14-8-6-7-13(2)11-14/h4-11H,3,12H2,1-2H3
InChIKeyPUBGOSURGOTCNE-UHFFFAOYSA-N
XLogP3.16
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-methylphenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of ethyl 3-[(3-methylphenyl)methyl]-2-oxobenzimidazole-1-carboxylate (CID 1484091) is ethyl 3-[(3-methylphenyl)methyl]-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 3-[(3-methylphenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for ethyl 3-[(3-methylphenyl)methyl]-2-oxobenzimidazole-1-carboxylate is CCOC(=O)n1c(=O)n(Cc2cccc(C)c2)c2ccccc21.
What is the InChIKey of ethyl 3-[(3-methylphenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
The InChIKey is PUBGOSURGOTCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-3-23-18(22)20-16-10-5-4-9-15(16)19(17(20)21)12-14-8-6-7-13(2)11-14/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 3-[(3-methylphenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
ethyl 3-[(3-methylphenyl)methyl]-2-oxobenzimidazole-1-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-methylphenyl)methyl]-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 1484091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).