(Z)-3-[(4-methyl-2-pyridinyl)amino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C18H20N2O4 — CID 139030138

IUPAC(Z)-3-[(4-methyl-2-pyridinyl)amino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C\Nc2cc(C)ccn2)cc(OC)c1OC
InChIInChI=1S/C18H20N2O4/c1-12-5-7-19-17(9-12)20-8-6-14(21)13-10-15(22-2)18(24-4)16(11-13)23-3/h5-11H,1-4H3,(H,19,20)/b8-6-
InChIKeyZFRKJGZPQAUBTJ-VURMDHGXSA-N
MW328.37 g/mol
LogP3.22
Rot. Bonds7

About (Z)-3-[(4-methyl-2-pyridinyl)amino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(Z)-3-[(4-methyl-2-pyridinyl)amino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 139030138) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (Z)-3-[(4-methyl-2-pyridinyl)amino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[(4-methyl-2-pyridinyl)amino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID139030138
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(Z)-3-[(4-methyl-2-pyridinyl)amino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C\Nc2cc(C)ccn2)cc(OC)c1OC
InChIInChI=1S/C18H20N2O4/c1-12-5-7-19-17(9-12)20-8-6-14(21)13-10-15(22-2)18(24-4)16(11-13)23-3/h5-11H,1-4H3,(H,19,20)/b8-6-
InChIKeyZFRKJGZPQAUBTJ-VURMDHGXSA-N
XLogP3.22
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one
CID 74662132
(E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one
CID 39346468
3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 988320
(E)-3-(2-phenoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 126069091
(E)-3-(2-hydroxy-5-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 162624418
(Z)-1-(4-methylphenyl)-3-[4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 134378165
3-bromo-4-ethoxy-5-methoxy-N-(4-methyl-2-pyridinyl)benzamide
CID 35027407
N-(4-bromo-2-pyridinyl)-3,4,5-trimethoxybenzamide
CID 127109293
CID 131885797
CID 131885797
N-(3-methylphenyl)-2-(3,4,5-trimethoxyanilino)pyridine-4-carboxamide
CID 109176250
(Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one
CID 118506959
(E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045841

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-methyl-2-pyridinyl)amino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[(4-methyl-2-pyridinyl)amino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 139030138) is (Z)-3-[(4-methyl-2-pyridinyl)amino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[(4-methyl-2-pyridinyl)amino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[(4-methyl-2-pyridinyl)amino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C\Nc2cc(C)ccn2)cc(OC)c1OC.
What is the InChIKey of (Z)-3-[(4-methyl-2-pyridinyl)amino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is ZFRKJGZPQAUBTJ-VURMDHGXSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-5-7-19-17(9-12)20-8-6-14(21)13-10-15(22-2)18(24-4)16(11-13)23-3/h5-11H,1-4H3,(H,19,20)/b8-6-.
What are the key properties of (Z)-3-[(4-methyl-2-pyridinyl)amino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(Z)-3-[(4-methyl-2-pyridinyl)amino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 328.37 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-methyl-2-pyridinyl)amino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 139030138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).