methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate

C17H16N2O2 — CID 115357526

IUPACmethyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(CCc3ccccc3)nc12
InChIInChI=1S/C17H16N2O2/c1-21-17(20)13-8-5-9-14-16(13)19-15(18-14)11-10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyMSKLLDHWNFYFST-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.13
Rot. Bonds4

About methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate

methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate (PubChem CID 115357526) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate
PubChem CID115357526
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Namemethyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(CCc3ccccc3)nc12
InChIInChI=1S/C17H16N2O2/c1-21-17(20)13-8-5-9-14-16(13)19-15(18-14)11-10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyMSKLLDHWNFYFST-UHFFFAOYSA-N
XLogP3.13
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate
CID 113293359
methyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate
CID 139890855
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
methyl 2-formyl-1H-benzimidazole-4-carboxylate
CID 18354851
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate
CID 66850078
ethyl 2-hydroxy-2-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]acetate
CID 22464951
3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid
CID 139809523
methyl 2-(2-ethylphenyl)-1H-benzimidazole-4-carboxylate
CID 115357707
2-(3-methoxybutyl)-1H-benzimidazole-4-carboxylic acid
CID 113382181
2-benzyl-1H-benzimidazole-4-carboxamide
CID 154521483
2-benzyl-1H-benzimidazole-4-carbonyl chloride
CID 54137883
methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate
CID 115357702

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate (CID 115357526) is methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(CCc3ccccc3)nc12.
What is the InChIKey of methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate?
The InChIKey is MSKLLDHWNFYFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-21-17(20)13-8-5-9-14-16(13)19-15(18-14)11-10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,18,19).
What are the key properties of methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate?
methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 115357526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).