2-[[(5-chloro-1-methylbenzimidazol-2-yl)methylamino]methyl]-2-ethylbutanoic acid

C16H22ClN3O2 — CID 122128861

IUPAC2-[[(5-chloro-1-methylbenzimidazol-2-yl)methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1nc2cc(Cl)ccc2n1C)C(=O)O
InChIInChI=1S/C16H22ClN3O2/c1-4-16(5-2,15(21)22)10-18-9-14-19-12-8-11(17)6-7-13(12)20(14)3/h6-8,18H,4-5,9-10H2,1-3H3,(H,21,22)
InChIKeyLQEUTMRAVUEOEO-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.21
Rot. Bonds7

About 2-[[(5-chloro-1-methylbenzimidazol-2-yl)methylamino]methyl]-2-ethylbutanoic acid

2-[[(5-chloro-1-methylbenzimidazol-2-yl)methylamino]methyl]-2-ethylbutanoic acid (PubChem CID 122128861) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 2-[[(5-chloro-1-methylbenzimidazol-2-yl)methylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(5-chloro-1-methylbenzimidazol-2-yl)methylamino]methyl]-2-ethylbutanoic acid
PubChem CID122128861
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name2-[[(5-chloro-1-methylbenzimidazol-2-yl)methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1nc2cc(Cl)ccc2n1C)C(=O)O
InChIInChI=1S/C16H22ClN3O2/c1-4-16(5-2,15(21)22)10-18-9-14-19-12-8-11(17)6-7-13(12)20(14)3/h6-8,18H,4-5,9-10H2,1-3H3,(H,21,22)
InChIKeyLQEUTMRAVUEOEO-UHFFFAOYSA-N
XLogP3.21
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chloro-1-methylbenzimidazol-2-yl)methylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(5-chloro-1-methylbenzimidazol-2-yl)methylamino]methyl]-2-ethylbutanoic acid (CID 122128861) is 2-[[(5-chloro-1-methylbenzimidazol-2-yl)methylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(5-chloro-1-methylbenzimidazol-2-yl)methylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(5-chloro-1-methylbenzimidazol-2-yl)methylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNCc1nc2cc(Cl)ccc2n1C)C(=O)O.
What is the InChIKey of 2-[[(5-chloro-1-methylbenzimidazol-2-yl)methylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is LQEUTMRAVUEOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-4-16(5-2,15(21)22)10-18-9-14-19-12-8-11(17)6-7-13(12)20(14)3/h6-8,18H,4-5,9-10H2,1-3H3,(H,21,22).
What are the key properties of 2-[[(5-chloro-1-methylbenzimidazol-2-yl)methylamino]methyl]-2-ethylbutanoic acid?
2-[[(5-chloro-1-methylbenzimidazol-2-yl)methylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 323.82 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chloro-1-methylbenzimidazol-2-yl)methylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122128861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).