2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid

C18H25NO4 — CID 119215227

IUPAC2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid
SMILESCCc1ccc(CCC(=O)NC2(CC(=O)O)CCOCC2)cc1
InChIInChI=1S/C18H25NO4/c1-2-14-3-5-15(6-4-14)7-8-16(20)19-18(13-17(21)22)9-11-23-12-10-18/h3-6H,2,7-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyYEWUAKBFKNIYFY-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.32
Rot. Bonds7

About 2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid

2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid (PubChem CID 119215227) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid
PubChem CID119215227
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid
SMILESCCc1ccc(CCC(=O)NC2(CC(=O)O)CCOCC2)cc1
InChIInChI=1S/C18H25NO4/c1-2-14-3-5-15(6-4-14)7-8-16(20)19-18(13-17(21)22)9-11-23-12-10-18/h3-6H,2,7-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyYEWUAKBFKNIYFY-UHFFFAOYSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215520
2-[4-[6-(4-methoxyphenyl)hexanoylamino]oxan-4-yl]acetic acid
CID 119214832
N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-propan-2-ylphenyl)propanamide
CID 171679438
2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid
CID 119214834
2-[4-[(4-methyl-4-phenylpentanoyl)amino]oxan-4-yl]acetic acid
CID 120521448
2-[4-[3-(1,3-thiazol-4-yl)propanoylamino]oxan-4-yl]acetic acid
CID 119214822
N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide
CID 106304776
2-[1-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]cyclobutyl]acetic acid
CID 119217757
2-[4-[4-(4-acetylphenoxy)butanoylamino]oxan-4-yl]acetic acid
CID 119214907
2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid
CID 119215592
2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid
CID 119215224
2-[1-[(4-ethylbenzoyl)amino]cyclopentyl]acetic acid
CID 64673374

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid (CID 119215227) is 2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid is CCc1ccc(CCC(=O)NC2(CC(=O)O)CCOCC2)cc1.
What is the InChIKey of 2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid?
The InChIKey is YEWUAKBFKNIYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-2-14-3-5-15(6-4-14)7-8-16(20)19-18(13-17(21)22)9-11-23-12-10-18/h3-6H,2,7-13H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid?
2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid has a molecular weight of 319.40 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119215227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).