2-ethyl-4-[2-(2-methylbenzimidazol-1-yl)ethoxy]-3-oxobutanoic acid

C16H20N2O4 — CID 67936561

IUPAC2-ethyl-4-[2-(2-methylbenzimidazol-1-yl)ethoxy]-3-oxobutanoic acid
SMILESCCC(C(=O)O)C(=O)COCCn1c(C)nc2ccccc21
InChIInChI=1S/C16H20N2O4/c1-3-12(16(20)21)15(19)10-22-9-8-18-11(2)17-13-6-4-5-7-14(13)18/h4-7,12H,3,8-10H2,1-2H3,(H,20,21)
InChIKeyVMQQCJMYRCJKFI-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.04
Rot. Bonds8

About 2-ethyl-4-[2-(2-methylbenzimidazol-1-yl)ethoxy]-3-oxobutanoic acid

2-ethyl-4-[2-(2-methylbenzimidazol-1-yl)ethoxy]-3-oxobutanoic acid (PubChem CID 67936561) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-ethyl-4-[2-(2-methylbenzimidazol-1-yl)ethoxy]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-ethyl-4-[2-(2-methylbenzimidazol-1-yl)ethoxy]-3-oxobutanoic acid
PubChem CID67936561
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name2-ethyl-4-[2-(2-methylbenzimidazol-1-yl)ethoxy]-3-oxobutanoic acid
SMILESCCC(C(=O)O)C(=O)COCCn1c(C)nc2ccccc21
InChIInChI=1S/C16H20N2O4/c1-3-12(16(20)21)15(19)10-22-9-8-18-11(2)17-13-6-4-5-7-14(13)18/h4-7,12H,3,8-10H2,1-2H3,(H,20,21)
InChIKeyVMQQCJMYRCJKFI-UHFFFAOYSA-N
XLogP2.04
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217
2-(2-methylbenzimidazol-1-yl)ethanol
CID 761926
1-(4-methoxybutyl)-2-methylbenzimidazole
CID 104649828
(2S)-4-(2-methylbenzimidazol-1-yl)butan-2-ol
CID 139248448
N,N-dimethyl-2-(2-methylbenzimidazol-1-yl)ethanamine;ethane
CID 144946605
(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 78968968
3-(2-methylbenzimidazol-1-yl)-1-phenylpropan-1-ol
CID 3689671
ethyl 2-(1-propylbenzimidazol-2-yl)propanoate
CID 79475436
methyl 2-[2-(2-methylbenzimidazol-1-yl)ethylsulfanyl]propanoate
CID 91659946
1-(2-aminoethoxy)-3-(1-propylbenzimidazol-2-yl)propan-2-one
CID 116591103
2-(2-methylbenzimidazol-1-yl)ethane-1,1-diol
CID 134100901
3-(2-methylbenzimidazol-1-yl)propanehydrazide
CID 4738084

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-(2-methylbenzimidazol-1-yl)ethoxy]-3-oxobutanoic acid?
The IUPAC name of 2-ethyl-4-[2-(2-methylbenzimidazol-1-yl)ethoxy]-3-oxobutanoic acid (CID 67936561) is 2-ethyl-4-[2-(2-methylbenzimidazol-1-yl)ethoxy]-3-oxobutanoic acid.
What is the SMILES notation for 2-ethyl-4-[2-(2-methylbenzimidazol-1-yl)ethoxy]-3-oxobutanoic acid?
The canonical SMILES for 2-ethyl-4-[2-(2-methylbenzimidazol-1-yl)ethoxy]-3-oxobutanoic acid is CCC(C(=O)O)C(=O)COCCn1c(C)nc2ccccc21.
What is the InChIKey of 2-ethyl-4-[2-(2-methylbenzimidazol-1-yl)ethoxy]-3-oxobutanoic acid?
The InChIKey is VMQQCJMYRCJKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-3-12(16(20)21)15(19)10-22-9-8-18-11(2)17-13-6-4-5-7-14(13)18/h4-7,12H,3,8-10H2,1-2H3,(H,20,21).
What are the key properties of 2-ethyl-4-[2-(2-methylbenzimidazol-1-yl)ethoxy]-3-oxobutanoic acid?
2-ethyl-4-[2-(2-methylbenzimidazol-1-yl)ethoxy]-3-oxobutanoic acid has a molecular weight of 304.35 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-(2-methylbenzimidazol-1-yl)ethoxy]-3-oxobutanoic acid is sourced from PubChem (CID 67936561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).