triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride

C16H24ClNO2 — CID 72737997

IUPACtriethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride
SMILESCC[N+](C=CC(=O)c1ccc(OC)cc1)(CC)CC.[Cl-]
InChIInChI=1S/C16H24NO2.ClH/c1-5-17(6-2,7-3)13-12-16(18)14-8-10-15(19-4)11-9-14;/h8-13H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyWHRDJEYLCZSCQI-UHFFFAOYSA-M
MW297.83 g/mol
LogP0.27
Rot. Bonds7

About triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride

triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride (PubChem CID 72737997) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride.

Molecular Properties

Compound Nametriethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride
PubChem CID72737997
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Nametriethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride
SMILESCC[N+](C=CC(=O)c1ccc(OC)cc1)(CC)CC.[Cl-]
InChIInChI=1S/C16H24NO2.ClH/c1-5-17(6-2,7-3)13-12-16(18)14-8-10-15(19-4)11-9-14;/h8-13H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyWHRDJEYLCZSCQI-UHFFFAOYSA-M
XLogP0.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride 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

[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium
CID 6138689
1-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 2825443
3-chloro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27468
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
1-(4-methoxyphenyl)-3-(methylamino)prop-2-en-1-one
CID 135086544
(E)-6,6-dihydroxy-1-(4-methoxyphenyl)hex-2-en-1-one
CID 141330437
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372
(E)-1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 21324463
[3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium
CID 2780526
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127

Frequently Asked Questions

What is the IUPAC name of triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride?
The IUPAC name of triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride (CID 72737997) is triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride.
What is the SMILES notation for triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride?
The canonical SMILES for triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride is CC[N+](C=CC(=O)c1ccc(OC)cc1)(CC)CC.[Cl-].
What is the InChIKey of triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride?
The InChIKey is WHRDJEYLCZSCQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24NO2.ClH/c1-5-17(6-2,7-3)13-12-16(18)14-8-10-15(19-4)11-9-14;/h8-13H,5-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride?
triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride has a molecular weight of 297.83 g/mol, XLogP of 0.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride is sourced from PubChem (CID 72737997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).