(E)-1-(4-methoxyphenyl)-3-[(6-methyl-2-pyridinyl)amino]prop-2-en-1-one

C16H16N2O2 — CID 162787515

IUPAC(E)-1-(4-methoxyphenyl)-3-[(6-methyl-2-pyridinyl)amino]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/Nc2cccc(C)n2)cc1
InChIInChI=1S/C16H16N2O2/c1-12-4-3-5-16(18-12)17-11-10-15(19)13-6-8-14(20-2)9-7-13/h3-11H,1-2H3,(H,17,18)/b11-10+
InChIKeyYBPHKSFIWYFGBY-ZHACJKMWSA-N
MW268.32 g/mol
LogP3.21
Rot. Bonds5

About (E)-1-(4-methoxyphenyl)-3-[(6-methyl-2-pyridinyl)amino]prop-2-en-1-one

(E)-1-(4-methoxyphenyl)-3-[(6-methyl-2-pyridinyl)amino]prop-2-en-1-one (PubChem CID 162787515) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-3-[(6-methyl-2-pyridinyl)amino]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-3-[(6-methyl-2-pyridinyl)amino]prop-2-en-1-one
PubChem CID162787515
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name(E)-1-(4-methoxyphenyl)-3-[(6-methyl-2-pyridinyl)amino]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/Nc2cccc(C)n2)cc1
InChIInChI=1S/C16H16N2O2/c1-12-4-3-5-16(18-12)17-11-10-15(19)13-6-8-14(20-2)9-7-13/h3-11H,1-2H3,(H,17,18)/b11-10+
InChIKeyYBPHKSFIWYFGBY-ZHACJKMWSA-N
XLogP3.21
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-en-1-one
CID 801067
(E)-4-[(6-methyl-2-pyridinyl)amino]but-3-en-2-one
CID 131241368
1-(4-methoxyphenyl)-3-(methylamino)prop-2-en-1-one
CID 135086544
3-(2-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 758643
1-(4-methoxyphenyl)-3-(quinolin-8-ylamino)prop-2-en-1-one
CID 598063
3-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 7348792
methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 101360662
4-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-2,4-dioxobutanamide
CID 3075421
1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one
CID 171156907
(E)-3-(2-chloro-5-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27013706
(E)-3-(3-chloro-4-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6025582
(E)-1-(4-methoxyphenyl)-3-(4-phenyldiazenylanilino)prop-2-en-1-one
CID 39346380

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-3-[(6-methyl-2-pyridinyl)amino]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-3-[(6-methyl-2-pyridinyl)amino]prop-2-en-1-one (CID 162787515) is (E)-1-(4-methoxyphenyl)-3-[(6-methyl-2-pyridinyl)amino]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-3-[(6-methyl-2-pyridinyl)amino]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-3-[(6-methyl-2-pyridinyl)amino]prop-2-en-1-one is COc1ccc(C(=O)/C=C/Nc2cccc(C)n2)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-3-[(6-methyl-2-pyridinyl)amino]prop-2-en-1-one?
The InChIKey is YBPHKSFIWYFGBY-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-12-4-3-5-16(18-12)17-11-10-15(19)13-6-8-14(20-2)9-7-13/h3-11H,1-2H3,(H,17,18)/b11-10+.
What are the key properties of (E)-1-(4-methoxyphenyl)-3-[(6-methyl-2-pyridinyl)amino]prop-2-en-1-one?
(E)-1-(4-methoxyphenyl)-3-[(6-methyl-2-pyridinyl)amino]prop-2-en-1-one has a molecular weight of 268.32 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-3-[(6-methyl-2-pyridinyl)amino]prop-2-en-1-one is sourced from PubChem (CID 162787515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).