2-[4-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]-2,6-dimethylphenoxy]acetic acid

C20H28N2O6 — CID 120551835

IUPAC2-[4-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]-2,6-dimethylphenoxy]acetic acid
SMILESCOCCC(=O)N1CCC(NC(=O)c2cc(C)c(OCC(=O)O)c(C)c2)CC1
InChIInChI=1S/C20H28N2O6/c1-13-10-15(11-14(2)19(13)28-12-18(24)25)20(26)21-16-4-7-22(8-5-16)17(23)6-9-27-3/h10-11,16H,4-9,12H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyJVDRAFBUMJCAQI-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.52
Rot. Bonds8

About 2-[4-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]-2,6-dimethylphenoxy]acetic acid

2-[4-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]-2,6-dimethylphenoxy]acetic acid (PubChem CID 120551835) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[4-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]-2,6-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]-2,6-dimethylphenoxy]acetic acid
PubChem CID120551835
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name2-[4-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]-2,6-dimethylphenoxy]acetic acid
SMILESCOCCC(=O)N1CCC(NC(=O)c2cc(C)c(OCC(=O)O)c(C)c2)CC1
InChIInChI=1S/C20H28N2O6/c1-13-10-15(11-14(2)19(13)28-12-18(24)25)20(26)21-16-4-7-22(8-5-16)17(23)6-9-27-3/h10-11,16H,4-9,12H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyJVDRAFBUMJCAQI-UHFFFAOYSA-N
XLogP1.52
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]-2,6-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]-2,6-dimethylphenoxy]acetic acid (CID 120551835) is 2-[4-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]-2,6-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]-2,6-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]-2,6-dimethylphenoxy]acetic acid is COCCC(=O)N1CCC(NC(=O)c2cc(C)c(OCC(=O)O)c(C)c2)CC1.
What is the InChIKey of 2-[4-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]-2,6-dimethylphenoxy]acetic acid?
The InChIKey is JVDRAFBUMJCAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-13-10-15(11-14(2)19(13)28-12-18(24)25)20(26)21-16-4-7-22(8-5-16)17(23)6-9-27-3/h10-11,16H,4-9,12H2,1-3H3,(H,21,26)(H,24,25).
What are the key properties of 2-[4-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]-2,6-dimethylphenoxy]acetic acid?
2-[4-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]-2,6-dimethylphenoxy]acetic acid has a molecular weight of 392.45 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]-2,6-dimethylphenoxy]acetic acid is sourced from PubChem (CID 120551835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).