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2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid

C16H22N2O6 — CID 119181430

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C(=O)NCCC(=O)N(C)C)ccc1OCC(=O)O
InChIInChI=1S/C16H22N2O6/c1-4-23-13-9-11(5-6-12(13)24-10-15(20)21)16(22)17-8-7-14(19)18(2)3/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyFVMMZOJZYKVCNH-UHFFFAOYSA-N
MW338.36 g/mol
LogP0.76
Rot. Bonds9

About 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid

2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 119181430) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid
PubChem CID119181430
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C(=O)NCCC(=O)N(C)C)ccc1OCC(=O)O
InChIInChI=1S/C16H22N2O6/c1-4-23-13-9-11(5-6-12(13)24-10-15(20)21)16(22)17-8-7-14(19)18(2)3/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyFVMMZOJZYKVCNH-UHFFFAOYSA-N
XLogP0.76
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid (CID 119181430) is 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(C(=O)NCCC(=O)N(C)C)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is FVMMZOJZYKVCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-4-23-13-9-11(5-6-12(13)24-10-15(20)21)16(22)17-8-7-14(19)18(2)3/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid?
2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 338.36 g/mol, XLogP of 0.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 119181430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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