2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid

C16H20N2O3 — CID 63711769

IUPAC2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCCc1nc2cc(C(=O)O)ccc2n1CC1CCOCC1
InChIInChI=1S/C16H20N2O3/c1-2-15-17-13-9-12(16(19)20)3-4-14(13)18(15)10-11-5-7-21-8-6-11/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,20)
InChIKeyLNJOJILXROWCKH-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.72
Rot. Bonds4

About 2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid

2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 63711769) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID63711769
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCCc1nc2cc(C(=O)O)ccc2n1CC1CCOCC1
InChIInChI=1S/C16H20N2O3/c1-2-15-17-13-9-12(16(19)20)3-4-14(13)18(15)10-11-5-7-21-8-6-11/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,20)
InChIKeyLNJOJILXROWCKH-UHFFFAOYSA-N
XLogP2.72
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
3-(cyclohexylmethyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82770294
1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453
2-ethyl-1-[(1-methylcyclopropyl)methyl]benzimidazole-5-carboxylic acid
CID 114101513
3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid
CID 82774632
[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 11257254
1-(cyclohexylmethyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 86714429
5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid
CID 124926519
1-(2,3-dihydro-1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142185582
2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid
CID 82940831
2-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxylic acid
CID 61465273
2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791400

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid (CID 63711769) is 2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid is CCc1nc2cc(C(=O)O)ccc2n1CC1CCOCC1.
What is the InChIKey of 2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is LNJOJILXROWCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-15-17-13-9-12(16(19)20)3-4-14(13)18(15)10-11-5-7-21-8-6-11/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,20).
What are the key properties of 2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid?
2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 63711769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).