methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate

C19H20N2O2 — CID 145226546

IUPACmethyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3ccc(C(C)C)cc3)[nH]c2c1
InChIInChI=1S/C19H20N2O2/c1-12(2)14-6-4-13(5-7-14)10-18-20-16-9-8-15(19(22)23-3)11-17(16)21-18/h4-9,11-12H,10H2,1-3H3,(H,20,21)
InChIKeyHJOZMINNICEHGE-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.06
Rot. Bonds4

About methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate

methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 145226546) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate
PubChem CID145226546
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Namemethyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3ccc(C(C)C)cc3)[nH]c2c1
InChIInChI=1S/C19H20N2O2/c1-12(2)14-6-4-13(5-7-14)10-18-20-16-9-8-15(19(22)23-3)11-17(16)21-18/h4-9,11-12H,10H2,1-3H3,(H,20,21)
InChIKeyHJOZMINNICEHGE-UHFFFAOYSA-N
XLogP4.06
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dimethylcyclohexane;methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate
CID 145226545
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526685
1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate
CID 145226524
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-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 145226643
methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953102
2-[(4-hydroxyphenyl)methyl]-6-propan-2-yl-3H-quinazolin-4-one
CID 135993647
methyl 2-(2,3-dimethylphenyl)-3H-benzimidazole-5-carboxylate
CID 46995977
methyl 2-[[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]amino]methyl]-3H-benzimidazole-5-carboxylate
CID 127266672
ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride
CID 166000746

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate (CID 145226546) is methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3ccc(C(C)C)cc3)[nH]c2c1.
What is the InChIKey of methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is HJOZMINNICEHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-12(2)14-6-4-13(5-7-14)10-18-20-16-9-8-15(19(22)23-3)11-17(16)21-18/h4-9,11-12H,10H2,1-3H3,(H,20,21).
What are the key properties of methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 145226546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).