ethyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate

C13H17N3O3 — CID 54927375

IUPACethyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate
SMILESCCOC(=O)CCC(N)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H17N3O3/c1-2-19-12(17)6-4-9(14)8-3-5-10-11(7-8)16-13(18)15-10/h3,5,7,9H,2,4,6,14H2,1H3,(H2,15,16,18)
InChIKeyULOMZRFLIYCCAJ-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.20
Rot. Bonds5

About ethyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate

ethyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate (PubChem CID 54927375) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is ethyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate
PubChem CID54927375
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Nameethyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate
SMILESCCOC(=O)CCC(N)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H17N3O3/c1-2-19-12(17)6-4-9(14)8-3-5-10-11(7-8)16-13(18)15-10/h3,5,7,9H,2,4,6,14H2,1H3,(H2,15,16,18)
InChIKeyULOMZRFLIYCCAJ-UHFFFAOYSA-N
XLogP1.20
TPSA100.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate?
The IUPAC name of ethyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate (CID 54927375) is ethyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate.
What is the SMILES notation for ethyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate?
The canonical SMILES for ethyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate is CCOC(=O)CCC(N)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of ethyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate?
The InChIKey is ULOMZRFLIYCCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-19-12(17)6-4-9(14)8-3-5-10-11(7-8)16-13(18)15-10/h3,5,7,9H,2,4,6,14H2,1H3,(H2,15,16,18).
What are the key properties of ethyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate?
ethyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate has a molecular weight of 263.30 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate is sourced from PubChem (CID 54927375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).