methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate

C14H18N2O2 — CID 113293359

IUPACmethyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(CCC(C)C)nc12
InChIInChI=1S/C14H18N2O2/c1-9(2)7-8-12-15-11-6-4-5-10(13(11)16-12)14(17)18-3/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyYXZGZZDJRGMKHI-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.94
Rot. Bonds4

About methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate

methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate (PubChem CID 113293359) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate
PubChem CID113293359
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namemethyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(CCC(C)C)nc12
InChIInChI=1S/C14H18N2O2/c1-9(2)7-8-12-15-11-6-4-5-10(13(11)16-12)14(17)18-3/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyYXZGZZDJRGMKHI-UHFFFAOYSA-N
XLogP2.94
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate (CID 113293359) is methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(CCC(C)C)nc12.
What is the InChIKey of methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate?
The InChIKey is YXZGZZDJRGMKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-9(2)7-8-12-15-11-6-4-5-10(13(11)16-12)14(17)18-3/h4-6,9H,7-8H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate?
methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 113293359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).