[(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate

C22H27NO6 — CID 9417850

IUPAC[(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate
SMILESCCN(CC)C(=O)[C@H](OC(=O)c1ccc(OC)c(OC)c1OC)c1ccccc1
InChIInChI=1S/C22H27NO6/c1-6-23(7-2)21(24)18(15-11-9-8-10-12-15)29-22(25)16-13-14-17(26-3)20(28-5)19(16)27-4/h8-14,18H,6-7H2,1-5H3/t18-/m1/s1
InChIKeyYVAKEPJEAQTUJN-GOSISDBHSA-N
MW401.46 g/mol
LogP3.48
Rot. Bonds9

About [(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate

[(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate (PubChem CID 9417850) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate
PubChem CID9417850
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate
SMILESCCN(CC)C(=O)[C@H](OC(=O)c1ccc(OC)c(OC)c1OC)c1ccccc1
InChIInChI=1S/C22H27NO6/c1-6-23(7-2)21(24)18(15-11-9-8-10-12-15)29-22(25)16-13-14-17(26-3)20(28-5)19(16)27-4/h8-14,18H,6-7H2,1-5H3/t18-/m1/s1
InChIKeyYVAKEPJEAQTUJN-GOSISDBHSA-N
XLogP3.48
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate
CID 8611552
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2,4,5-trimethoxybenzoate
CID 55390142
methyl 2,3,4-trimethoxybenzenecarboperoxoate
CID 173266032
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 2515766
[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
CID 9416369
2-benzoyloxyethyl 2,3,4-trimethoxybenzoate
CID 30194766
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 2926237
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2,3,4-trimethoxybenzoate
CID 7758365
[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8722084
2-(diethylamino)ethyl 2,3,4-trimethoxybenzoate;hydrochloride
CID 54609530
(2-oxo-1,2-diphenylethyl) 3,4-dimethoxybenzoate
CID 19132863
[(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-naphthalen-2-ylsulfanylacetate
CID 9205201

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate (CID 9417850) is [(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate is CCN(CC)C(=O)[C@H](OC(=O)c1ccc(OC)c(OC)c1OC)c1ccccc1.
What is the InChIKey of [(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is YVAKEPJEAQTUJN-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27NO6/c1-6-23(7-2)21(24)18(15-11-9-8-10-12-15)29-22(25)16-13-14-17(26-3)20(28-5)19(16)27-4/h8-14,18H,6-7H2,1-5H3/t18-/m1/s1.
What are the key properties of [(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate?
[(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 401.46 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 9417850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).