ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate

C18H18N2O2 — CID 18681119

IUPACethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C18H18N2O2/c1-3-22-18(21)15-9-10-16-17(11-15)20(13(2)19-16)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyCEXOPGRYXRUSNP-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.57
Rot. Bonds4

About ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate

ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate (PubChem CID 18681119) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
PubChem CID18681119
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Nameethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C18H18N2O2/c1-3-22-18(21)15-9-10-16-17(11-15)20(13(2)19-16)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyCEXOPGRYXRUSNP-UHFFFAOYSA-N
XLogP3.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(2,6-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18681136
ethyl 3-ethyl-2-methylbenzimidazole-5-carboxylate
CID 5297383
ethyl 2-methyl-3-[(2-phenylphenyl)methyl]benzimidazole-5-carboxylate
CID 18681064
ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508820
ethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate
CID 18467655
ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18467652
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
ethyl 2-benzyl-3-[(2-chlorophenyl)methyl]benzimidazole-5-carboxylate
CID 18680791
ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18680819
ethyl 2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate
CID 18315443
ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508700
2-methyl-3-(naphthalen-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 18681123

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate (CID 18681119) is ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(C)n(Cc3ccccc3)c2c1.
What is the InChIKey of ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate?
The InChIKey is CEXOPGRYXRUSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-3-22-18(21)15-9-10-16-17(11-15)20(13(2)19-16)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate?
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 18681119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).