2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid

C12H15NO5 — CID 10467430

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
SMILESCOc1ccc(CCNC(=O)C(=O)O)cc1OC
InChIInChI=1S/C12H15NO5/c1-17-9-4-3-8(7-10(9)18-2)5-6-13-11(14)12(15)16/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQKWQTQQRPNKBAK-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.45
Rot. Bonds5

About 2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid

2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid (PubChem CID 10467430) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
PubChem CID10467430
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
SMILESCOc1ccc(CCNC(=O)C(=O)O)cc1OC
InChIInChI=1S/C12H15NO5/c1-17-9-4-3-8(7-10(9)18-2)5-6-13-11(14)12(15)16/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQKWQTQQRPNKBAK-UHFFFAOYSA-N
XLogP0.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2250640
N'-(2-acetamidoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 108506297
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methylpropyl)oxamide
CID 3102524
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide
CID 71964880
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 108985428
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 3120473
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 885653
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid (CID 10467430) is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid is COc1ccc(CCNC(=O)C(=O)O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid?
The InChIKey is QKWQTQQRPNKBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-17-9-4-3-8(7-10(9)18-2)5-6-13-11(14)12(15)16/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid?
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid has a molecular weight of 253.25 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid is sourced from PubChem (CID 10467430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).