4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one

C13H17NO2 — CID 70412784

IUPAC4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one
SMILESCOc1cccc(C(=CN(C)C)C(C)=O)c1
InChIInChI=1S/C13H17NO2/c1-10(15)13(9-14(2)3)11-6-5-7-12(8-11)16-4/h5-9H,1-4H3
InChIKeyMUUQAEIPKDZIJX-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.19
Rot. Bonds4

About 4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one

4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one (PubChem CID 70412784) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one
PubChem CID70412784
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one
SMILESCOc1cccc(C(=CN(C)C)C(C)=O)c1
InChIInChI=1S/C13H17NO2/c1-10(15)13(9-14(2)3)11-6-5-7-12(8-11)16-4/h5-9H,1-4H3
InChIKeyMUUQAEIPKDZIJX-UHFFFAOYSA-N
XLogP2.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one
CID 13091149
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
(Z)-3-(dimethylamino)-1-(3-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylprop-2-en-1-one
CID 139219575
N,N-dihydroxy-3-methoxybenzamide
CID 91426750
(E)-3-(dimethylamino)-2-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 15729872
(Z)-3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 83950730
N-ethyl-3-methoxy-N-methylbenzamide
CID 15816607
methyl (2E)-2-(3-methoxyphenyl)penta-2,4-dienoate
CID 102389358
(1-aminocyclopropyl)-(3-methoxyphenyl)methanone
CID 116576589
1-(3-methoxyphenyl)ethylideneazanium
CID 135086476
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
2-(3-methoxyphenyl)-2-oxoacetamide
CID 116924501

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one?
The IUPAC name of 4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one (CID 70412784) is 4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one.
What is the SMILES notation for 4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one?
The canonical SMILES for 4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one is COc1cccc(C(=CN(C)C)C(C)=O)c1.
What is the InChIKey of 4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one?
The InChIKey is MUUQAEIPKDZIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(15)13(9-14(2)3)11-6-5-7-12(8-11)16-4/h5-9H,1-4H3.
What are the key properties of 4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one?
4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one has a molecular weight of 219.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 70412784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).