[2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-dihydroimidazol-4-yl)propanoate

C14H14ClN3O4 — CID 891137

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-dihydroimidazol-4-yl)propanoate
SMILESO=C(COC(=O)CCc1c[nH]c(=O)[nH]1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H14ClN3O4/c15-9-2-1-3-10(6-9)17-12(19)8-22-13(20)5-4-11-7-16-14(21)18-11/h1-3,6-7H,4-5,8H2,(H,17,19)(H2,16,18,21)
InChIKeyWDIMSHZLJRCZPH-UHFFFAOYSA-N
MW323.74 g/mol
LogP1.47
Rot. Bonds6

About [2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-dihydroimidazol-4-yl)propanoate

[2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-dihydroimidazol-4-yl)propanoate (PubChem CID 891137) has the molecular formula C14H14ClN3O4 and a molecular weight of 323.74 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-dihydroimidazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-dihydroimidazol-4-yl)propanoate
PubChem CID891137
Molecular FormulaC14H14ClN3O4
Molecular Weight323.74 g/mol
Exact Mass323.07
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-dihydroimidazol-4-yl)propanoate
SMILESO=C(COC(=O)CCc1c[nH]c(=O)[nH]1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H14ClN3O4/c15-9-2-1-3-10(6-9)17-12(19)8-22-13(20)5-4-11-7-16-14(21)18-11/h1-3,6-7H,4-5,8H2,(H,17,19)(H2,16,18,21)
InChIKeyWDIMSHZLJRCZPH-UHFFFAOYSA-N
XLogP1.47
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-dihydroimidazol-4-yl)propanoate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-dihydroimidazol-4-yl)propanoate (CID 891137) is [2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-dihydroimidazol-4-yl)propanoate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-dihydroimidazol-4-yl)propanoate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-dihydroimidazol-4-yl)propanoate is O=C(COC(=O)CCc1c[nH]c(=O)[nH]1)Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-dihydroimidazol-4-yl)propanoate?
The InChIKey is WDIMSHZLJRCZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O4/c15-9-2-1-3-10(6-9)17-12(19)8-22-13(20)5-4-11-7-16-14(21)18-11/h1-3,6-7H,4-5,8H2,(H,17,19)(H2,16,18,21).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-dihydroimidazol-4-yl)propanoate?
[2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-dihydroimidazol-4-yl)propanoate has a molecular weight of 323.74 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-dihydroimidazol-4-yl)propanoate is sourced from PubChem (CID 891137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).