[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium

C14H22NO4+ — CID 4201976

IUPAC[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium
SMILESCCOC(=O)CC([NH3+])c1ccc(OCC)c(OC)c1
InChIInChI=1S/C14H21NO4/c1-4-18-12-7-6-10(8-13(12)17-3)11(15)9-14(16)19-5-2/h6-8,11H,4-5,9,15H2,1-3H3/p+1
InChIKeyJNTCGRCDMCFMET-UHFFFAOYSA-O
MW268.33 g/mol
LogP1.33
Rot. Bonds7

About [3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium

[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium (PubChem CID 4201976) has the molecular formula C14H22NO4+ and a molecular weight of 268.33 g/mol. Its IUPAC name is [3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium.

Molecular Properties

Compound Name[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium
PubChem CID4201976
Molecular FormulaC14H22NO4+
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Name[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium
SMILESCCOC(=O)CC([NH3+])c1ccc(OCC)c(OC)c1
InChIInChI=1S/C14H21NO4/c1-4-18-12-7-6-10(8-13(12)17-3)11(15)9-14(16)19-5-2/h6-8,11H,4-5,9,15H2,1-3H3/p+1
InChIKeyJNTCGRCDMCFMET-UHFFFAOYSA-O
XLogP1.33
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-3-ethoxy-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]azanium
CID 7447456
[(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium
CID 7131802
3-amino-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 170875743
ethyl 3-(4-ethoxy-3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816824
3-(4-ethoxy-3-methoxyphenyl)-2,3-dihydroxypropanamide
CID 171869417
(3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate
CID 9152366
[(1R)-3-ethoxy-3-oxo-1-(4-propan-2-ylphenyl)propyl]azanium
CID 7022712
2-amino-2-(4-ethoxy-3-methoxyphenyl)ethanol
CID 77128086
3-(4-ethoxy-3-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825209
[(1S)-1-(3-bromo-4-ethylphenyl)-3-ethoxy-3-oxopropyl]azanium
CID 7046994
(1R)-1-(4-ethoxy-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 171212219
ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate
CID 60860322

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium?
The IUPAC name of [3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium (CID 4201976) is [3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium.
What is the SMILES notation for [3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium?
The canonical SMILES for [3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium is CCOC(=O)CC([NH3+])c1ccc(OCC)c(OC)c1.
What is the InChIKey of [3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium?
The InChIKey is JNTCGRCDMCFMET-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21NO4/c1-4-18-12-7-6-10(8-13(12)17-3)11(15)9-14(16)19-5-2/h6-8,11H,4-5,9,15H2,1-3H3/p+1.
What are the key properties of [3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium?
[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium has a molecular weight of 268.33 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium is sourced from PubChem (CID 4201976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).