2-[1-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-2-oxoacetic acid

C16H22ClNO6 — CID 67770027

IUPAC2-[1-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-2-oxoacetic acid
SMILESCOc1ccc(CCN(C)CCC(Cl)OC(=O)C(=O)O)cc1OC
InChIInChI=1S/C16H22ClNO6/c1-18(9-7-14(17)24-16(21)15(19)20)8-6-11-4-5-12(22-2)13(10-11)23-3/h4-5,10,14H,6-9H2,1-3H3,(H,19,20)
InChIKeyHLCWHPIASSOMAU-UHFFFAOYSA-N
MW359.81 g/mol
LogP1.76
Rot. Bonds9

About 2-[1-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-2-oxoacetic acid

2-[1-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-2-oxoacetic acid (PubChem CID 67770027) has the molecular formula C16H22ClNO6 and a molecular weight of 359.81 g/mol. Its IUPAC name is 2-[1-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-2-oxoacetic acid
PubChem CID67770027
Molecular FormulaC16H22ClNO6
Molecular Weight359.81 g/mol
Exact Mass359.11
IUPAC Name2-[1-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-2-oxoacetic acid
SMILESCOc1ccc(CCN(C)CCC(Cl)OC(=O)C(=O)O)cc1OC
InChIInChI=1S/C16H22ClNO6/c1-18(9-7-14(17)24-16(21)15(19)20)8-6-11-4-5-12(22-2)13(10-11)23-3/h4-5,10,14H,6-9H2,1-3H3,(H,19,20)
InChIKeyHLCWHPIASSOMAU-UHFFFAOYSA-N
XLogP1.76
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(1-phenylethyl)propanamide
CID 5166106
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine
CID 67814076
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate
CID 25130322
2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(propan-2-ylcarbamoyl)acetamide
CID 8583865
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine
CID 19926629
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2,2,3-tetramethylbutanamide
CID 69472007
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361
N-[(2,6-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine
CID 1376281
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-methylbenzamide
CID 59969584
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenylpropanamide
CID 770468

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-2-oxoacetic acid?
The IUPAC name of 2-[1-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-2-oxoacetic acid (CID 67770027) is 2-[1-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-2-oxoacetic acid?
The canonical SMILES for 2-[1-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-2-oxoacetic acid is COc1ccc(CCN(C)CCC(Cl)OC(=O)C(=O)O)cc1OC.
What is the InChIKey of 2-[1-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-2-oxoacetic acid?
The InChIKey is HLCWHPIASSOMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO6/c1-18(9-7-14(17)24-16(21)15(19)20)8-6-11-4-5-12(22-2)13(10-11)23-3/h4-5,10,14H,6-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[1-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-2-oxoacetic acid?
2-[1-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-2-oxoacetic acid has a molecular weight of 359.81 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-2-oxoacetic acid is sourced from PubChem (CID 67770027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).