methyl 7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxylate

C13H16N2O3 — CID 22663368

IUPACmethyl 7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1ccc(OC)c2[nH]c(C(C)C)nc12
InChIInChI=1S/C13H16N2O3/c1-7(2)12-14-10-8(13(16)18-4)5-6-9(17-3)11(10)15-12/h5-7H,1-4H3,(H,14,15)
InChIKeyYTDXJWCQCKMDGM-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.48
Rot. Bonds3

About methyl 7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxylate

methyl 7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxylate (PubChem CID 22663368) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxylate
PubChem CID22663368
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1ccc(OC)c2[nH]c(C(C)C)nc12
InChIInChI=1S/C13H16N2O3/c1-7(2)12-14-10-8(13(16)18-4)5-6-9(17-3)11(10)15-12/h5-7H,1-4H3,(H,14,15)
InChIKeyYTDXJWCQCKMDGM-UHFFFAOYSA-N
XLogP2.48
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1,2-diphenylethyl)-7-methoxy-1H-benzimidazole-4-carboxylate
CID 22663242
N-(3,5-dichloro-4-pyridinyl)-7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 22663199
methyl 7-methoxy-2-phenyl-1H-benzimidazole-4-carboxylate
CID 22663468
7-methoxy-2-(1-phenylethyl)-1H-benzimidazole-4-carboxylic acid
CID 22663413
methyl 7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazole-4-carboxylate
CID 22663333
methyl 7-methoxy-1H-benzimidazole-4-carboxylate
CID 22663455
7-methoxy-2-(3-methoxy-1-phenylpropyl)-1H-benzimidazole-4-carboxylic acid
CID 22663191
2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride
CID 67638650
methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate
CID 113422213
methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate
CID 115357702
methyl 7-methoxy-1H-indole-4-carboxylate
CID 11020003
dimethyl 3,4-dimethoxybenzene-1,2-dicarboxylate
CID 16637829

Frequently Asked Questions

What is the IUPAC name of methyl 7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxylate (CID 22663368) is methyl 7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxylate is COC(=O)c1ccc(OC)c2[nH]c(C(C)C)nc12.
What is the InChIKey of methyl 7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxylate?
The InChIKey is YTDXJWCQCKMDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-7(2)12-14-10-8(13(16)18-4)5-6-9(17-3)11(10)15-12/h5-7H,1-4H3,(H,14,15).
What are the key properties of methyl 7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxylate?
methyl 7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 22663368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).