2-[3-[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]phenoxy]acetic acid

C20H29NO5 — CID 119187218

IUPAC2-[3-[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]phenoxy]acetic acid
SMILESCCCCOC1CC(N(C)C(=O)c2cccc(OCC(=O)O)c2)C1(C)C
InChIInChI=1S/C20H29NO5/c1-5-6-10-25-17-12-16(20(17,2)3)21(4)19(24)14-8-7-9-15(11-14)26-13-18(22)23/h7-9,11,16-17H,5-6,10,12-13H2,1-4H3,(H,22,23)
InChIKeyFLWYQQOOQGGWLM-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.21
Rot. Bonds9

About 2-[3-[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]phenoxy]acetic acid

2-[3-[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]phenoxy]acetic acid (PubChem CID 119187218) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 2-[3-[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]phenoxy]acetic acid
PubChem CID119187218
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name2-[3-[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]phenoxy]acetic acid
SMILESCCCCOC1CC(N(C)C(=O)c2cccc(OCC(=O)O)c2)C1(C)C
InChIInChI=1S/C20H29NO5/c1-5-6-10-25-17-12-16(20(17,2)3)21(4)19(24)14-8-7-9-15(11-14)26-13-18(22)23/h7-9,11,16-17H,5-6,10,12-13H2,1-4H3,(H,22,23)
InChIKeyFLWYQQOOQGGWLM-UHFFFAOYSA-N
XLogP3.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 119137843
N-[(1S,3S)-3-butoxy-2,2-dimethylcyclobutyl]-4-cyano-N-methylpyridine-2-carboxamide
CID 124877466
N-[(1R,3S)-3-butoxy-2,2-dimethylcyclobutyl]-4-cyano-N-methylpyridine-2-carboxamide
CID 124877465
N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-N-methylpyrido[2,3-b]pyrazine-6-carboxamide
CID 124848713
2-[3-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]phenoxy]acetic acid
CID 119187152
2-[3-[methyl(oxolan-3-yl)carbamoyl]phenoxy]acetic acid
CID 120691080
2-[3-[butyl(2-methoxyethyl)carbamoyl]phenoxy]acetic acid
CID 120691893
3-(carbamoylamino)-N-(3-ethoxy-2,2-dimethylcyclobutyl)-N-methylbenzamide
CID 119137838
2-[3-[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]phenoxy]acetic acid
CID 119179589
2-(3-butoxyphenoxy)-1-phenylethanone
CID 15692245
N,N-dimethyl-3-propoxybenzamide
CID 28639811
N-[(1S,3S)-3-butoxy-2,2-dimethylcyclobutyl]-N-methyl-3-methylsulfonylimidazo[1,5-a]pyridine-1-carboxamide
CID 95786987

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]phenoxy]acetic acid (CID 119187218) is 2-[3-[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]phenoxy]acetic acid is CCCCOC1CC(N(C)C(=O)c2cccc(OCC(=O)O)c2)C1(C)C.
What is the InChIKey of 2-[3-[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]phenoxy]acetic acid?
The InChIKey is FLWYQQOOQGGWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-5-6-10-25-17-12-16(20(17,2)3)21(4)19(24)14-8-7-9-15(11-14)26-13-18(22)23/h7-9,11,16-17H,5-6,10,12-13H2,1-4H3,(H,22,23).
What are the key properties of 2-[3-[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]phenoxy]acetic acid?
2-[3-[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]phenoxy]acetic acid has a molecular weight of 363.45 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-butoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 119187218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).