2-[4-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetic acid

C16H21NO4 — CID 167929677

IUPAC2-[4-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNC(=O)CC2CCOCC2)cc1
InChIInChI=1S/C16H21NO4/c18-15(9-13-5-7-21-8-6-13)17-11-14-3-1-12(2-4-14)10-16(19)20/h1-4,13H,5-11H2,(H,17,18)(H,19,20)
InChIKeyYCYQPKFEIKKKPE-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.75
Rot. Bonds6

About 2-[4-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetic acid

2-[4-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetic acid (PubChem CID 167929677) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[4-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetic acid
PubChem CID167929677
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[4-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNC(=O)CC2CCOCC2)cc1
InChIInChI=1S/C16H21NO4/c18-15(9-13-5-7-21-8-6-13)17-11-14-3-1-12(2-4-14)10-16(19)20/h1-4,13H,5-11H2,(H,17,18)(H,19,20)
InChIKeyYCYQPKFEIKKKPE-UHFFFAOYSA-N
XLogP1.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]acetic acid
CID 119351700
5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110815
N,N-dimethyl-4-[[[2-(oxolan-3-yl)acetyl]amino]methyl]benzamide
CID 122566630
4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid
CID 113265035
2-(oxolan-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 131902739
2-[4-[2-[[2-(oxan-4-yl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 119255584
N-[[4-(bromomethyl)phenyl]methyl]-2-cycloheptylacetamide
CID 107233781
2,3-difluoro-4-[[[2-(oxan-4-yl)acetyl]amino]methyl]benzamide
CID 144743989
2-(oxan-4-yl)-N-phenylacetamide
CID 110856528
N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 71980057
2-(4-fluorophenyl)-N-(oxan-4-ylmethyl)acetamide
CID 110736373
2-[2-[[(2-cyclohexylacetyl)amino]methyl]phenyl]acetic acid
CID 81312083

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetic acid (CID 167929677) is 2-[4-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CNC(=O)CC2CCOCC2)cc1.
What is the InChIKey of 2-[4-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetic acid?
The InChIKey is YCYQPKFEIKKKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-15(9-13-5-7-21-8-6-13)17-11-14-3-1-12(2-4-14)10-16(19)20/h1-4,13H,5-11H2,(H,17,18)(H,19,20).
What are the key properties of 2-[4-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetic acid?
2-[4-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 167929677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).