(E)-3-(2,5-difluorophenyl)-N-[1-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]prop-2-enamide

C20H20F2N2O — CID 22605543

IUPAC(E)-3-(2,5-difluorophenyl)-N-[1-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1cc(F)ccc1F)c1ccc2c(c1)NCCC2
InChIInChI=1S/C20H20F2N2O/c1-13(15-5-4-14-3-2-10-23-19(14)12-15)24-20(25)9-6-16-11-17(21)7-8-18(16)22/h4-9,11-13,23H,2-3,10H2,1H3,(H,24,25)/b9-6+
InChIKeyMDGIPRVBUCMBBK-RMKNXTFCSA-N
MW342.39 g/mol
LogP4.21
Rot. Bonds4

About (E)-3-(2,5-difluorophenyl)-N-[1-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]prop-2-enamide

(E)-3-(2,5-difluorophenyl)-N-[1-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]prop-2-enamide (PubChem CID 22605543) has the molecular formula C20H20F2N2O and a molecular weight of 342.39 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-N-[1-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-N-[1-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]prop-2-enamide
PubChem CID22605543
Molecular FormulaC20H20F2N2O
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(E)-3-(2,5-difluorophenyl)-N-[1-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1cc(F)ccc1F)c1ccc2c(c1)NCCC2
InChIInChI=1S/C20H20F2N2O/c1-13(15-5-4-14-3-2-10-23-19(14)12-15)24-20(25)9-6-16-11-17(21)7-8-18(16)22/h4-9,11-13,23H,2-3,10H2,1H3,(H,24,25)/b9-6+
InChIKeyMDGIPRVBUCMBBK-RMKNXTFCSA-N
XLogP4.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-difluorophenyl)-N-[1-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[1-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]prop-2-enamide (CID 22605543) is (E)-3-(2,5-difluorophenyl)-N-[1-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-N-[1-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-N-[1-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]prop-2-enamide is CC(NC(=O)/C=C/c1cc(F)ccc1F)c1ccc2c(c1)NCCC2.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-N-[1-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]prop-2-enamide?
The InChIKey is MDGIPRVBUCMBBK-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H20F2N2O/c1-13(15-5-4-14-3-2-10-23-19(14)12-15)24-20(25)9-6-16-11-17(21)7-8-18(16)22/h4-9,11-13,23H,2-3,10H2,1H3,(H,24,25)/b9-6+.
What are the key properties of (E)-3-(2,5-difluorophenyl)-N-[1-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]prop-2-enamide?
(E)-3-(2,5-difluorophenyl)-N-[1-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]prop-2-enamide has a molecular weight of 342.39 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-difluorophenyl)-N-[1-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 22605543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).