2-[ethyl-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]carbamoyl]prop-2-enyl 2-hydroxyacetate

C21H31FN2O4 — CID 170033174

IUPAC2-[ethyl-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]carbamoyl]prop-2-enyl 2-hydroxyacetate
SMILESC=C(COC(=O)CO)C(=O)N(CC)CCCc1c(NC)cc(F)c(C)c1CC
InChIInChI=1S/C21H31FN2O4/c1-6-16-15(4)18(22)11-19(23-5)17(16)9-8-10-24(7-2)21(27)14(3)13-28-20(26)12-25/h11,23,25H,3,6-10,12-13H2,1-2,4-5H3
InChIKeyDSURFUGCIBRKHK-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.61
Rot. Bonds11

About 2-[ethyl-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]carbamoyl]prop-2-enyl 2-hydroxyacetate

2-[ethyl-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]carbamoyl]prop-2-enyl 2-hydroxyacetate (PubChem CID 170033174) has the molecular formula C21H31FN2O4 and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[ethyl-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]carbamoyl]prop-2-enyl 2-hydroxyacetate.

Molecular Properties

Compound Name2-[ethyl-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]carbamoyl]prop-2-enyl 2-hydroxyacetate
PubChem CID170033174
Molecular FormulaC21H31FN2O4
Molecular Weight394.49 g/mol
Exact Mass394.23
IUPAC Name2-[ethyl-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]carbamoyl]prop-2-enyl 2-hydroxyacetate
SMILESC=C(COC(=O)CO)C(=O)N(CC)CCCc1c(NC)cc(F)c(C)c1CC
InChIInChI=1S/C21H31FN2O4/c1-6-16-15(4)18(22)11-19(23-5)17(16)9-8-10-24(7-2)21(27)14(3)13-28-20(26)12-25/h11,23,25H,3,6-10,12-13H2,1-2,4-5H3
InChIKeyDSURFUGCIBRKHK-UHFFFAOYSA-N
XLogP2.61
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]carbamoyl]prop-2-enyl 2-hydroxyacetate?
The IUPAC name of 2-[ethyl-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]carbamoyl]prop-2-enyl 2-hydroxyacetate (CID 170033174) is 2-[ethyl-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]carbamoyl]prop-2-enyl 2-hydroxyacetate.
What is the SMILES notation for 2-[ethyl-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]carbamoyl]prop-2-enyl 2-hydroxyacetate?
The canonical SMILES for 2-[ethyl-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]carbamoyl]prop-2-enyl 2-hydroxyacetate is C=C(COC(=O)CO)C(=O)N(CC)CCCc1c(NC)cc(F)c(C)c1CC.
What is the InChIKey of 2-[ethyl-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]carbamoyl]prop-2-enyl 2-hydroxyacetate?
The InChIKey is DSURFUGCIBRKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O4/c1-6-16-15(4)18(22)11-19(23-5)17(16)9-8-10-24(7-2)21(27)14(3)13-28-20(26)12-25/h11,23,25H,3,6-10,12-13H2,1-2,4-5H3.
What are the key properties of 2-[ethyl-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]carbamoyl]prop-2-enyl 2-hydroxyacetate?
2-[ethyl-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]carbamoyl]prop-2-enyl 2-hydroxyacetate has a molecular weight of 394.49 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[2-ethyl-4-fluoro-3-methyl-6-(methylamino)phenyl]propyl]carbamoyl]prop-2-enyl 2-hydroxyacetate is sourced from PubChem (CID 170033174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).