2-(3,4-dimethoxybenzoyl)prop-2-enyl-dimethylazanium chloride

C14H20ClNO3 — CID 11000614

IUPAC2-(3,4-dimethoxybenzoyl)prop-2-enyl-dimethylazanium chloride
SMILESC=C(C[NH+](C)C)C(=O)c1ccc(OC)c(OC)c1.[Cl-]
InChIInChI=1S/C14H19NO3.ClH/c1-10(9-15(2)3)14(16)11-6-7-12(17-4)13(8-11)18-5;/h6-8H,1,9H2,2-5H3;1H
InChIKeyBKAZQBBNNAAARP-UHFFFAOYSA-N
MW285.77 g/mol
LogP-2.41
Rot. Bonds6

About 2-(3,4-dimethoxybenzoyl)prop-2-enyl-dimethylazanium chloride

2-(3,4-dimethoxybenzoyl)prop-2-enyl-dimethylazanium chloride (PubChem CID 11000614) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-(3,4-dimethoxybenzoyl)prop-2-enyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-(3,4-dimethoxybenzoyl)prop-2-enyl-dimethylazanium chloride
PubChem CID11000614
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name2-(3,4-dimethoxybenzoyl)prop-2-enyl-dimethylazanium chloride
SMILESC=C(C[NH+](C)C)C(=O)c1ccc(OC)c(OC)c1.[Cl-]
InChIInChI=1S/C14H19NO3.ClH/c1-10(9-15(2)3)14(16)11-6-7-12(17-4)13(8-11)18-5;/h6-8H,1,9H2,2-5H3;1H
InChIKeyBKAZQBBNNAAARP-UHFFFAOYSA-N
XLogP-2.41
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 5-2.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
CID 79189812
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride
CID 141177100
3,4-dimethoxybenzoic acid;methanol
CID 144580050
1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione
CID 85391342
1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one
CID 11629961
[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride
CID 16740542
1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione
CID 94686678
4-[2-(3,4-dimethoxybenzoyl)prop-2-enyl]piperidine-1-carboxylic acid
CID 22596748
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
2-(3,4-dimethoxyphenyl)-2-oxo-N-propylacetamide
CID 94269258

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxybenzoyl)prop-2-enyl-dimethylazanium chloride?
The IUPAC name of 2-(3,4-dimethoxybenzoyl)prop-2-enyl-dimethylazanium chloride (CID 11000614) is 2-(3,4-dimethoxybenzoyl)prop-2-enyl-dimethylazanium chloride.
What is the SMILES notation for 2-(3,4-dimethoxybenzoyl)prop-2-enyl-dimethylazanium chloride?
The canonical SMILES for 2-(3,4-dimethoxybenzoyl)prop-2-enyl-dimethylazanium chloride is C=C(C[NH+](C)C)C(=O)c1ccc(OC)c(OC)c1.[Cl-].
What is the InChIKey of 2-(3,4-dimethoxybenzoyl)prop-2-enyl-dimethylazanium chloride?
The InChIKey is BKAZQBBNNAAARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.ClH/c1-10(9-15(2)3)14(16)11-6-7-12(17-4)13(8-11)18-5;/h6-8H,1,9H2,2-5H3;1H.
What are the key properties of 2-(3,4-dimethoxybenzoyl)prop-2-enyl-dimethylazanium chloride?
2-(3,4-dimethoxybenzoyl)prop-2-enyl-dimethylazanium chloride has a molecular weight of 285.77 g/mol, XLogP of -2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxybenzoyl)prop-2-enyl-dimethylazanium chloride is sourced from PubChem (CID 11000614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).