methyl 2-benzyl-3H-benzimidazole-5-carboxylate

C16H14N2O2 — CID 4915686

IUPACmethyl 2-benzyl-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C16H14N2O2/c1-20-16(19)12-7-8-13-14(10-12)18-15(17-13)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,18)
InChIKeyGCZQRMJXLOTCGJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.94
Rot. Bonds3

About methyl 2-benzyl-3H-benzimidazole-5-carboxylate

methyl 2-benzyl-3H-benzimidazole-5-carboxylate (PubChem CID 4915686) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 2-benzyl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-3H-benzimidazole-5-carboxylate
PubChem CID4915686
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Namemethyl 2-benzyl-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C16H14N2O2/c1-20-16(19)12-7-8-13-14(10-12)18-15(17-13)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,18)
InChIKeyGCZQRMJXLOTCGJ-UHFFFAOYSA-N
XLogP2.94
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate
CID 145226546
methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953102
1,1-dimethylcyclohexane;methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate
CID 145226545
1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate
CID 145226524
2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 145226643
2-benzyl-N-[(Z)-(4-methylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526687
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride
CID 44630860
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829287
2-benzyl-5,6-dimethoxy-1H-benzimidazole
CID 39158335
2-benzyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526709
2-benzyl-6-methylsulfonyl-1H-benzimidazole
CID 62067786
methyl 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate
CID 134276550

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-benzyl-3H-benzimidazole-5-carboxylate (CID 4915686) is methyl 2-benzyl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-benzyl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-benzyl-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3ccccc3)[nH]c2c1.
What is the InChIKey of methyl 2-benzyl-3H-benzimidazole-5-carboxylate?
The InChIKey is GCZQRMJXLOTCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-20-16(19)12-7-8-13-14(10-12)18-15(17-13)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,18).
What are the key properties of methyl 2-benzyl-3H-benzimidazole-5-carboxylate?
methyl 2-benzyl-3H-benzimidazole-5-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 4915686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).