ethyl 3-(1H-benzimidazol-2-ylmethyl)-3-methylpentanoate

C16H22N2O2 — CID 19889649

IUPACethyl 3-(1H-benzimidazol-2-ylmethyl)-3-methylpentanoate
SMILESCCOC(=O)CC(C)(CC)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C16H22N2O2/c1-4-16(3,11-15(19)20-5-2)10-14-17-12-8-6-7-9-13(12)18-14/h6-9H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyWBVQKTLWBZZJQH-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.47
Rot. Bonds6

About ethyl 3-(1H-benzimidazol-2-ylmethyl)-3-methylpentanoate

ethyl 3-(1H-benzimidazol-2-ylmethyl)-3-methylpentanoate (PubChem CID 19889649) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 3-(1H-benzimidazol-2-ylmethyl)-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 3-(1H-benzimidazol-2-ylmethyl)-3-methylpentanoate
PubChem CID19889649
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nameethyl 3-(1H-benzimidazol-2-ylmethyl)-3-methylpentanoate
SMILESCCOC(=O)CC(C)(CC)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C16H22N2O2/c1-4-16(3,11-15(19)20-5-2)10-14-17-12-8-6-7-9-13(12)18-14/h6-9H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyWBVQKTLWBZZJQH-UHFFFAOYSA-N
XLogP3.47
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
1H-benzimidazol-2-ylmethyl propanoate
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ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
CID 78910859
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
ethyl 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3,3-dimethylbutanoate
CID 15680103
ethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate
CID 78991615
ethyl 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526183
ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate
CID 110461546
ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate
CID 19889647
ethyl N-[2-(1H-benzimidazol-2-yl)ethylsulfamoyl]carbamate
CID 114464444
ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate
CID 43042112
1H-benzimidazol-2-ylmethyl 2-sulfanylacetate
CID 168757870

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1H-benzimidazol-2-ylmethyl)-3-methylpentanoate?
The IUPAC name of ethyl 3-(1H-benzimidazol-2-ylmethyl)-3-methylpentanoate (CID 19889649) is ethyl 3-(1H-benzimidazol-2-ylmethyl)-3-methylpentanoate.
What is the SMILES notation for ethyl 3-(1H-benzimidazol-2-ylmethyl)-3-methylpentanoate?
The canonical SMILES for ethyl 3-(1H-benzimidazol-2-ylmethyl)-3-methylpentanoate is CCOC(=O)CC(C)(CC)Cc1nc2ccccc2[nH]1.
What is the InChIKey of ethyl 3-(1H-benzimidazol-2-ylmethyl)-3-methylpentanoate?
The InChIKey is WBVQKTLWBZZJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-16(3,11-15(19)20-5-2)10-14-17-12-8-6-7-9-13(12)18-14/h6-9H,4-5,10-11H2,1-3H3,(H,17,18).
What are the key properties of ethyl 3-(1H-benzimidazol-2-ylmethyl)-3-methylpentanoate?
ethyl 3-(1H-benzimidazol-2-ylmethyl)-3-methylpentanoate has a molecular weight of 274.36 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1H-benzimidazol-2-ylmethyl)-3-methylpentanoate is sourced from PubChem (CID 19889649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).