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

C17H18N2O3 — CID 74662132

IUPAC1-(3,4-dimethoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=CNc2cc(C)ccn2)cc1OC
InChIInChI=1S/C17H18N2O3/c1-12-6-8-18-17(10-12)19-9-7-14(20)13-4-5-15(21-2)16(11-13)22-3/h4-11H,1-3H3,(H,18,19)
InChIKeyQVWOBQPTXOCBEY-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.22
Rot. Bonds6

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

1-(3,4-dimethoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one (PubChem CID 74662132) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one
PubChem CID74662132
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=CNc2cc(C)ccn2)cc1OC
InChIInChI=1S/C17H18N2O3/c1-12-6-8-18-17(10-12)19-9-7-14(20)13-4-5-15(21-2)16(11-13)22-3/h4-11H,1-3H3,(H,18,19)
InChIKeyQVWOBQPTXOCBEY-UHFFFAOYSA-N
XLogP3.22
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.22
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

(Z)-3-[(4-methyl-2-pyridinyl)amino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 139030138
(E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one
CID 39346468
(E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045841
(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 2290472
(E)-3-(3,4-dimethoxyphenyl)-N-(4-methyl-2-pyridinyl)prop-2-enamide
CID 6281110
(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045827
(E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one
CID 51045845
dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 51045820
(Z)-3-(3-chloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 98392202
(E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2289698
1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one
CID 174439802
ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2287929

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one (CID 74662132) is 1-(3,4-dimethoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one is COc1ccc(C(=O)C=CNc2cc(C)ccn2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one?
The InChIKey is QVWOBQPTXOCBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-6-8-18-17(10-12)19-9-7-14(20)13-4-5-15(21-2)16(11-13)22-3/h4-11H,1-3H3,(H,18,19).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one?
1-(3,4-dimethoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one has a molecular weight of 298.34 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one is sourced from PubChem (CID 74662132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).