[2-methoxy-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]azanium

C12H18NO5+ — CID 23378435

IUPAC[2-methoxy-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]azanium
SMILESCOC(=O)C([NH3+])c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C12H17NO5/c1-15-8-5-7(10(13)12(14)18-4)6-9(16-2)11(8)17-3/h5-6,10H,13H2,1-4H3/p+1
InChIKeyOBVGMJTUCGFGHX-UHFFFAOYSA-O
MW256.28 g/mol
LogP0.17
Rot. Bonds5

About [2-methoxy-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]azanium

[2-methoxy-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]azanium (PubChem CID 23378435) has the molecular formula C12H18NO5+ and a molecular weight of 256.28 g/mol. Its IUPAC name is [2-methoxy-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-methoxy-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]azanium
PubChem CID23378435
Molecular FormulaC12H18NO5+
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name[2-methoxy-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]azanium
SMILESCOC(=O)C([NH3+])c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C12H17NO5/c1-15-8-5-7(10(13)12(14)18-4)6-9(16-2)11(8)17-3/h5-6,10H,13H2,1-4H3/p+1
InChIKeyOBVGMJTUCGFGHX-UHFFFAOYSA-O
XLogP0.17
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 5100265
methyl 2-(cyclopropylamino)-2-(3,4,5-trimethoxyphenyl)acetate
CID 60797315
methyl 2-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)acetate
CID 117357190
4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 116940614
methyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate
CID 11065938
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
methyl (2R)-2-(3,4,5-trimethoxyphenoxy)propanoate
CID 103338197
2-[1-(3,4,5-trimethoxyphenyl)ethylamino]propanamide
CID 43545300
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
N-[1-(3,4,5-trimethoxyphenyl)ethyl]hydroxylamine
CID 82684824
(2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 93182014
(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 40634420

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]azanium?
The IUPAC name of [2-methoxy-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]azanium (CID 23378435) is [2-methoxy-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]azanium.
What is the SMILES notation for [2-methoxy-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]azanium?
The canonical SMILES for [2-methoxy-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]azanium is COC(=O)C([NH3+])c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [2-methoxy-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]azanium?
The InChIKey is OBVGMJTUCGFGHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17NO5/c1-15-8-5-7(10(13)12(14)18-4)6-9(16-2)11(8)17-3/h5-6,10H,13H2,1-4H3/p+1.
What are the key properties of [2-methoxy-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]azanium?
[2-methoxy-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]azanium has a molecular weight of 256.28 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]azanium is sourced from PubChem (CID 23378435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).