(E)-N-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide

C18H18N2O4 — CID 23067304

IUPAC(E)-N-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
SMILESCOc1cc(C(=O)CN(C)C(=O)/C=C/c2cccnc2)ccc1O
InChIInChI=1S/C18H18N2O4/c1-20(18(23)8-5-13-4-3-9-19-11-13)12-16(22)14-6-7-15(21)17(10-14)24-2/h3-11,21H,12H2,1-2H3/b8-5+
InChIKeyHDAFBXLSOWKLQB-VMPITWQZSA-N
MW326.35 g/mol
LogP2.15
Rot. Bonds6

About (E)-N-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide

(E)-N-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide (PubChem CID 23067304) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (E)-N-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
PubChem CID23067304
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(E)-N-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
SMILESCOc1cc(C(=O)CN(C)C(=O)/C=C/c2cccnc2)ccc1O
InChIInChI=1S/C18H18N2O4/c1-20(18(23)8-5-13-4-3-9-19-11-13)12-16(22)14-6-7-15(21)17(10-14)24-2/h3-11,21H,12H2,1-2H3/b8-5+
InChIKeyHDAFBXLSOWKLQB-VMPITWQZSA-N
XLogP2.15
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 20701426
(E)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 20701398
(E)-N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 20701385
N-(2-hydroxypropyl)-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 76940045
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-pyridin-3-ylprop-2-enamide
CID 85054999
(E)-1-(2,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 6366746
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 7946380
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770908
(E)-1-[4-hydroxy-3-[[4-[[2-hydroxy-3-methoxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]methyl]-5-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one
CID 56834331
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770928
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid
CID 76947242

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide (CID 23067304) is (E)-N-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide is COc1cc(C(=O)CN(C)C(=O)/C=C/c2cccnc2)ccc1O.
What is the InChIKey of (E)-N-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide?
The InChIKey is HDAFBXLSOWKLQB-VMPITWQZSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-20(18(23)8-5-13-4-3-9-19-11-13)12-16(22)14-6-7-15(21)17(10-14)24-2/h3-11,21H,12H2,1-2H3/b8-5+.
What are the key properties of (E)-N-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide?
(E)-N-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide has a molecular weight of 326.35 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 23067304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).