2-[(7-chloro-1-ethylbenzimidazol-2-yl)methyl]-2-ethylbutanoic acid

C16H21ClN2O2 — CID 60783678

IUPAC2-[(7-chloro-1-ethylbenzimidazol-2-yl)methyl]-2-ethylbutanoic acid
SMILESCCn1c(CC(CC)(CC)C(=O)O)nc2cccc(Cl)c21
InChIInChI=1S/C16H21ClN2O2/c1-4-16(5-2,15(20)21)10-13-18-12-9-7-8-11(17)14(12)19(13)6-3/h7-9H,4-6,10H2,1-3H3,(H,20,21)
InChIKeyFMBXQCCQGJTLLI-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.14
Rot. Bonds6

About 2-[(7-chloro-1-ethylbenzimidazol-2-yl)methyl]-2-ethylbutanoic acid

2-[(7-chloro-1-ethylbenzimidazol-2-yl)methyl]-2-ethylbutanoic acid (PubChem CID 60783678) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 2-[(7-chloro-1-ethylbenzimidazol-2-yl)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(7-chloro-1-ethylbenzimidazol-2-yl)methyl]-2-ethylbutanoic acid
PubChem CID60783678
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name2-[(7-chloro-1-ethylbenzimidazol-2-yl)methyl]-2-ethylbutanoic acid
SMILESCCn1c(CC(CC)(CC)C(=O)O)nc2cccc(Cl)c21
InChIInChI=1S/C16H21ClN2O2/c1-4-16(5-2,15(20)21)10-13-18-12-9-7-8-11(17)14(12)19(13)6-3/h7-9H,4-6,10H2,1-3H3,(H,20,21)
InChIKeyFMBXQCCQGJTLLI-UHFFFAOYSA-N
XLogP4.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-1-ethylbenzimidazol-2-yl)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(7-chloro-1-ethylbenzimidazol-2-yl)methyl]-2-ethylbutanoic acid (CID 60783678) is 2-[(7-chloro-1-ethylbenzimidazol-2-yl)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(7-chloro-1-ethylbenzimidazol-2-yl)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(7-chloro-1-ethylbenzimidazol-2-yl)methyl]-2-ethylbutanoic acid is CCn1c(CC(CC)(CC)C(=O)O)nc2cccc(Cl)c21.
What is the InChIKey of 2-[(7-chloro-1-ethylbenzimidazol-2-yl)methyl]-2-ethylbutanoic acid?
The InChIKey is FMBXQCCQGJTLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-4-16(5-2,15(20)21)10-13-18-12-9-7-8-11(17)14(12)19(13)6-3/h7-9H,4-6,10H2,1-3H3,(H,20,21).
What are the key properties of 2-[(7-chloro-1-ethylbenzimidazol-2-yl)methyl]-2-ethylbutanoic acid?
2-[(7-chloro-1-ethylbenzimidazol-2-yl)methyl]-2-ethylbutanoic acid has a molecular weight of 308.81 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-1-ethylbenzimidazol-2-yl)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 60783678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).