ethyl 2-amino-4-(benzimidazol-1-yl)butanoate

C13H17N3O2 — CID 55144910

IUPACethyl 2-amino-4-(benzimidazol-1-yl)butanoate
SMILESCCOC(=O)C(N)CCn1cnc2ccccc21
InChIInChI=1S/C13H17N3O2/c1-2-18-13(17)10(14)7-8-16-9-15-11-5-3-4-6-12(11)16/h3-6,9-10H,2,7-8,14H2,1H3
InChIKeyFDIWSFOOWXGXJQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.32
Rot. Bonds5

About ethyl 2-amino-4-(benzimidazol-1-yl)butanoate

ethyl 2-amino-4-(benzimidazol-1-yl)butanoate (PubChem CID 55144910) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is ethyl 2-amino-4-(benzimidazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(benzimidazol-1-yl)butanoate
PubChem CID55144910
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nameethyl 2-amino-4-(benzimidazol-1-yl)butanoate
SMILESCCOC(=O)C(N)CCn1cnc2ccccc21
InChIInChI=1S/C13H17N3O2/c1-2-18-13(17)10(14)7-8-16-9-15-11-5-3-4-6-12(11)16/h3-6,9-10H,2,7-8,14H2,1H3
InChIKeyFDIWSFOOWXGXJQ-UHFFFAOYSA-N
XLogP1.32
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(benzimidazol-1-yl)butanoate?
The IUPAC name of ethyl 2-amino-4-(benzimidazol-1-yl)butanoate (CID 55144910) is ethyl 2-amino-4-(benzimidazol-1-yl)butanoate.
What is the SMILES notation for ethyl 2-amino-4-(benzimidazol-1-yl)butanoate?
The canonical SMILES for ethyl 2-amino-4-(benzimidazol-1-yl)butanoate is CCOC(=O)C(N)CCn1cnc2ccccc21.
What is the InChIKey of ethyl 2-amino-4-(benzimidazol-1-yl)butanoate?
The InChIKey is FDIWSFOOWXGXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-2-18-13(17)10(14)7-8-16-9-15-11-5-3-4-6-12(11)16/h3-6,9-10H,2,7-8,14H2,1H3.
What are the key properties of ethyl 2-amino-4-(benzimidazol-1-yl)butanoate?
ethyl 2-amino-4-(benzimidazol-1-yl)butanoate has a molecular weight of 247.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(benzimidazol-1-yl)butanoate is sourced from PubChem (CID 55144910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).