ethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate

C14H18N2O2 — CID 83422569

IUPACethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2[nH]c(C(C)(C)C)nc12
InChIInChI=1S/C14H18N2O2/c1-5-18-12(17)9-7-6-8-10-11(9)16-13(15-10)14(2,3)4/h6-8H,5H2,1-4H3,(H,15,16)
InChIKeyZHGDEMGVHWOFIT-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.04
Rot. Bonds2

About ethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate

ethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate (PubChem CID 83422569) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate
PubChem CID83422569
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nameethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2[nH]c(C(C)(C)C)nc12
InChIInChI=1S/C14H18N2O2/c1-5-18-12(17)9-7-6-8-10-11(9)16-13(15-10)14(2,3)4/h6-8H,5H2,1-4H3,(H,15,16)
InChIKeyZHGDEMGVHWOFIT-UHFFFAOYSA-N
XLogP3.04
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-methyl-1H-benzimidazole-4-carboxylate
CID 18680979
2-tert-butyl-1H-benzimidazole-4-carboxylic acid
CID 58856136
2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride
CID 66811072
ethyl 2-sulfamoyl-1H-benzimidazole-4-carboxylate
CID 18354850
diethyl phenazine-1,6-dicarboxylate
CID 71514835
2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 63017647
ethyl 2H-benzotriazole-4-carboxylate
CID 14534407
ethane;ethyl 2-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-1H-benzimidazole-4-carboxylate;prop-1-yne
CID 142262331
ethyl 4-iodo-1H-benzimidazole-2-carboxylate
CID 131472468
ethyl 2-amino-1,3-benzothiazole-4-carboxylate
CID 19894837
ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate
CID 131291047
2-(4-methyl-1H-benzimidazol-2-yl)butan-2-amine
CID 79798722

Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate?
The IUPAC name of ethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate (CID 83422569) is ethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate is CCOC(=O)c1cccc2[nH]c(C(C)(C)C)nc12.
What is the InChIKey of ethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate?
The InChIKey is ZHGDEMGVHWOFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-5-18-12(17)9-7-6-8-10-11(9)16-13(15-10)14(2,3)4/h6-8H,5H2,1-4H3,(H,15,16).
What are the key properties of ethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate?
ethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 83422569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).