(E)-4-(dimethylamino)-1-[4-(2-methoxyphenyl)-3-pyridinyl]but-2-en-1-one

C18H20N2O2 — CID 125499269

IUPAC(E)-4-(dimethylamino)-1-[4-(2-methoxyphenyl)-3-pyridinyl]but-2-en-1-one
SMILESCOc1ccccc1-c1ccncc1C(=O)/C=C/CN(C)C
InChIInChI=1S/C18H20N2O2/c1-20(2)12-6-8-17(21)16-13-19-11-10-14(16)15-7-4-5-9-18(15)22-3/h4-11,13H,12H2,1-3H3/b8-6+
InChIKeyAKZQVBWHLIUQMG-SOFGYWHQSA-N
MW296.37 g/mol
LogP3.06
Rot. Bonds6

About (E)-4-(dimethylamino)-1-[4-(2-methoxyphenyl)-3-pyridinyl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[4-(2-methoxyphenyl)-3-pyridinyl]but-2-en-1-one (PubChem CID 125499269) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[4-(2-methoxyphenyl)-3-pyridinyl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[4-(2-methoxyphenyl)-3-pyridinyl]but-2-en-1-one
PubChem CID125499269
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name(E)-4-(dimethylamino)-1-[4-(2-methoxyphenyl)-3-pyridinyl]but-2-en-1-one
SMILESCOc1ccccc1-c1ccncc1C(=O)/C=C/CN(C)C
InChIInChI=1S/C18H20N2O2/c1-20(2)12-6-8-17(21)16-13-19-11-10-14(16)15-7-4-5-9-18(15)22-3/h4-11,13H,12H2,1-3H3/b8-6+
InChIKeyAKZQVBWHLIUQMG-SOFGYWHQSA-N
XLogP3.06
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-1-(3-methoxy-4-pyridinyl)prop-2-en-1-one;propane
CID 144973467
3-chloro-4-(2-methoxyphenyl)pyridine
CID 134375392
(E)-1-(2-methoxyphenyl)hept-2-en-1-one
CID 19567082
2-(2-methoxyphenyl)-1,6-naphthyridine-3-carboxylic acid
CID 155342375
4-[(2-methoxyphenoxy)methyl]pyridine-3-carboxylic acid
CID 117212644
N-[2-(2-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 84512305
4-chloro-N-[2-(2-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 103867838
(E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid
CID 115237375
2-[2-(2-methoxyphenyl)phenyl]benzoic acid
CID 67896375
3-(2-methoxyphenyl)pyridine
CID 4133297
(E)-3-(2-ethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one
CID 75395982
3-(dimethylamino)-1-(4-ethyl-3-pyridinyl)prop-2-en-1-one
CID 69167062

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[4-(2-methoxyphenyl)-3-pyridinyl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[4-(2-methoxyphenyl)-3-pyridinyl]but-2-en-1-one (CID 125499269) is (E)-4-(dimethylamino)-1-[4-(2-methoxyphenyl)-3-pyridinyl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[4-(2-methoxyphenyl)-3-pyridinyl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[4-(2-methoxyphenyl)-3-pyridinyl]but-2-en-1-one is COc1ccccc1-c1ccncc1C(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-1-[4-(2-methoxyphenyl)-3-pyridinyl]but-2-en-1-one?
The InChIKey is AKZQVBWHLIUQMG-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-20(2)12-6-8-17(21)16-13-19-11-10-14(16)15-7-4-5-9-18(15)22-3/h4-11,13H,12H2,1-3H3/b8-6+.
What are the key properties of (E)-4-(dimethylamino)-1-[4-(2-methoxyphenyl)-3-pyridinyl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[4-(2-methoxyphenyl)-3-pyridinyl]but-2-en-1-one has a molecular weight of 296.37 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[4-(2-methoxyphenyl)-3-pyridinyl]but-2-en-1-one is sourced from PubChem (CID 125499269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).