(E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide

C22H25FN2O4 — CID 2438689

IUPAC(E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1cc(OC)ccc1OC
InChIInChI=1S/C22H25FN2O4/c1-4-25(15-21(26)24-14-16-5-8-18(23)9-6-16)22(27)12-7-17-13-19(28-2)10-11-20(17)29-3/h5-13H,4,14-15H2,1-3H3,(H,24,26)/b12-7+
InChIKeyDMUGIRRROIGFAP-KPKJPENVSA-N
MW400.45 g/mol
LogP3.02
Rot. Bonds9

About (E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide

(E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide (PubChem CID 2438689) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide
PubChem CID2438689
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1cc(OC)ccc1OC
InChIInChI=1S/C22H25FN2O4/c1-4-25(15-21(26)24-14-16-5-8-18(23)9-6-16)22(27)12-7-17-13-19(28-2)10-11-20(17)29-3/h5-13H,4,14-15H2,1-3H3,(H,24,26)/b12-7+
InChIKeyDMUGIRRROIGFAP-KPKJPENVSA-N
XLogP3.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide (CID 2438689) is (E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide is CCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1cc(OC)ccc1OC.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide?
The InChIKey is DMUGIRRROIGFAP-KPKJPENVSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-4-25(15-21(26)24-14-16-5-8-18(23)9-6-16)22(27)12-7-17-13-19(28-2)10-11-20(17)29-3/h5-13H,4,14-15H2,1-3H3,(H,24,26)/b12-7+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide?
(E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide has a molecular weight of 400.45 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 2438689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).