[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate

C19H23NO6S — CID 54530305

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate
SMILESCOc1ccc(CCNC(=O)C(OS(C)(=O)=O)c2ccccc2)cc1OC
InChIInChI=1S/C19H23NO6S/c1-24-16-10-9-14(13-17(16)25-2)11-12-20-19(21)18(26-27(3,22)23)15-7-5-4-6-8-15/h4-10,13,18H,11-12H2,1-3H3,(H,20,21)
InChIKeyYWAYDJFHLMMYKF-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.08
Rot. Bonds9

About [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate (PubChem CID 54530305) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate
PubChem CID54530305
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate
SMILESCOc1ccc(CCNC(=O)C(OS(C)(=O)=O)c2ccccc2)cc1OC
InChIInChI=1S/C19H23NO6S/c1-24-16-10-9-14(13-17(16)25-2)11-12-20-19(21)18(26-27(3,22)23)15-7-5-4-6-8-15/h4-10,13,18H,11-12H2,1-3H3,(H,20,21)
InChIKeyYWAYDJFHLMMYKF-UHFFFAOYSA-N
XLogP2.08
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
1-benzhydryl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 41327613
(2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid
CID 57178217
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
CID 97069976
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R)-1-phenylethyl]butanediamide
CID 7301185
(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2279420
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxybutanamide
CID 2862617
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811570
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538195
(2R)-2-[benzyl(methyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 32727323

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate (CID 54530305) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate is COc1ccc(CCNC(=O)C(OS(C)(=O)=O)c2ccccc2)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate?
The InChIKey is YWAYDJFHLMMYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-24-16-10-9-14(13-17(16)25-2)11-12-20-19(21)18(26-27(3,22)23)15-7-5-4-6-8-15/h4-10,13,18H,11-12H2,1-3H3,(H,20,21).
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate has a molecular weight of 393.46 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate is sourced from PubChem (CID 54530305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).