methyl 2-(2-aminobenzimidazol-1-yl)butanoate

C12H15N3O2 — CID 82358918

IUPACmethyl 2-(2-aminobenzimidazol-1-yl)butanoate
SMILESCCC(C(=O)OC)n1c(N)nc2ccccc21
InChIInChI=1S/C12H15N3O2/c1-3-9(11(16)17-2)15-10-7-5-4-6-8(10)14-12(15)13/h4-7,9H,3H2,1-2H3,(H2,13,14)
InChIKeyAECJDEDMNDVKKP-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.74
Rot. Bonds3

About methyl 2-(2-aminobenzimidazol-1-yl)butanoate

methyl 2-(2-aminobenzimidazol-1-yl)butanoate (PubChem CID 82358918) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-(2-aminobenzimidazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-aminobenzimidazol-1-yl)butanoate
PubChem CID82358918
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Namemethyl 2-(2-aminobenzimidazol-1-yl)butanoate
SMILESCCC(C(=O)OC)n1c(N)nc2ccccc21
InChIInChI=1S/C12H15N3O2/c1-3-9(11(16)17-2)15-10-7-5-4-6-8(10)14-12(15)13/h4-7,9H,3H2,1-2H3,(H2,13,14)
InChIKeyAECJDEDMNDVKKP-UHFFFAOYSA-N
XLogP1.74
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminobenzimidazol-1-yl)butanoate?
The IUPAC name of methyl 2-(2-aminobenzimidazol-1-yl)butanoate (CID 82358918) is methyl 2-(2-aminobenzimidazol-1-yl)butanoate.
What is the SMILES notation for methyl 2-(2-aminobenzimidazol-1-yl)butanoate?
The canonical SMILES for methyl 2-(2-aminobenzimidazol-1-yl)butanoate is CCC(C(=O)OC)n1c(N)nc2ccccc21.
What is the InChIKey of methyl 2-(2-aminobenzimidazol-1-yl)butanoate?
The InChIKey is AECJDEDMNDVKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-3-9(11(16)17-2)15-10-7-5-4-6-8(10)14-12(15)13/h4-7,9H,3H2,1-2H3,(H2,13,14).
What are the key properties of methyl 2-(2-aminobenzimidazol-1-yl)butanoate?
methyl 2-(2-aminobenzimidazol-1-yl)butanoate has a molecular weight of 233.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminobenzimidazol-1-yl)butanoate is sourced from PubChem (CID 82358918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).