(E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide

C18H18F2N2O2 — CID 60597595

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide
SMILESCC(c1cccnc1)N(C)C(=O)/C=C/c1ccccc1OC(F)F
InChIInChI=1S/C18H18F2N2O2/c1-13(15-7-5-11-21-12-15)22(2)17(23)10-9-14-6-3-4-8-16(14)24-18(19)20/h3-13,18H,1-2H3/b10-9+
InChIKeyBXVUZASPPHCGEW-MDZDMXLPSA-N
MW332.35 g/mol
LogP3.92
Rot. Bonds6

About (E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide

(E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide (PubChem CID 60597595) has the molecular formula C18H18F2N2O2 and a molecular weight of 332.35 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide
PubChem CID60597595
Molecular FormulaC18H18F2N2O2
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide
SMILESCC(c1cccnc1)N(C)C(=O)/C=C/c1ccccc1OC(F)F
InChIInChI=1S/C18H18F2N2O2/c1-13(15-7-5-11-21-12-15)22(2)17(23)10-9-14-6-3-4-8-16(14)24-18(19)20/h3-13,18H,1-2H3/b10-9+
InChIKeyBXVUZASPPHCGEW-MDZDMXLPSA-N
XLogP3.92
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide
CID 146076991
(Z)-3-(2-methoxyphenyl)-N-methyl-N-[(1R)-1-pyridin-3-ylethyl]but-2-enamide
CID 99894138
N-methyl-N-[(1R)-1-pyridin-3-ylethyl]-2-(trifluoromethoxy)benzamide
CID 124614857
3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 169482051
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770908
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 99181591
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857424
pyridin-3-yl 3-(2-methoxyphenyl)prop-2-enoate
CID 4990417
(E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565418
(E)-3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 56531211
(E)-N-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-N-methylprop-2-enamide
CID 30297757
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 51327302

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide (CID 60597595) is (E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide is CC(c1cccnc1)N(C)C(=O)/C=C/c1ccccc1OC(F)F.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide?
The InChIKey is BXVUZASPPHCGEW-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H18F2N2O2/c1-13(15-7-5-11-21-12-15)22(2)17(23)10-9-14-6-3-4-8-16(14)24-18(19)20/h3-13,18H,1-2H3/b10-9+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide?
(E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide has a molecular weight of 332.35 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide is sourced from PubChem (CID 60597595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).