2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid

C16H21NO4 — CID 119215520

IUPAC2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid
SMILESCCc1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1
InChIInChI=1S/C16H21NO4/c1-2-12-3-5-13(6-4-12)15(20)17-16(11-14(18)19)7-9-21-10-8-16/h3-6H,2,7-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyUVJMUSGTUXURAX-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.00
Rot. Bonds5

About 2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid

2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid (PubChem CID 119215520) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid
PubChem CID119215520
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid
SMILESCCc1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1
InChIInChI=1S/C16H21NO4/c1-2-12-3-5-13(6-4-12)15(20)17-16(11-14(18)19)7-9-21-10-8-16/h3-6H,2,7-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyUVJMUSGTUXURAX-UHFFFAOYSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-ethylbenzoyl)amino]cyclopentyl]acetic acid
CID 64673374
2-[1-[(4-ethylbenzoyl)amino]cyclohexyl]acetic acid
CID 64671366
2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid
CID 119215227
2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid
CID 120521612
2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119214917
2-[4-[(3,4-diethoxybenzoyl)amino]oxan-4-yl]acetic acid
CID 119214727
2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214844
2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid
CID 119215665
2-[4-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]oxan-4-yl]acetic acid
CID 120521387
2-[4-[(3-fluoro-5-methylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215386
2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid
CID 119214834
2-[4-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]oxan-4-yl]acetic acid
CID 119214743

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid (CID 119215520) is 2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid is CCc1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1.
What is the InChIKey of 2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid?
The InChIKey is UVJMUSGTUXURAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-12-3-5-13(6-4-12)15(20)17-16(11-14(18)19)7-9-21-10-8-16/h3-6H,2,7-11H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid?
2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119215520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).