3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid

C16H21NO4 — CID 136556483

IUPAC3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1cccc(C(=O)O)c1)NCCC1CCCOC1
InChIInChI=1S/C16H21NO4/c18-15(17-7-6-12-4-2-8-21-11-12)10-13-3-1-5-14(9-13)16(19)20/h1,3,5,9,12H,2,4,6-8,10-11H2,(H,17,18)(H,19,20)
InChIKeyKUADZMONFSFSLO-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.86
Rot. Bonds6

About 3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid

3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid (PubChem CID 136556483) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid
PubChem CID136556483
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1cccc(C(=O)O)c1)NCCC1CCCOC1
InChIInChI=1S/C16H21NO4/c18-15(17-7-6-12-4-2-8-21-11-12)10-13-3-1-5-14(9-13)16(19)20/h1,3,5,9,12H,2,4,6-8,10-11H2,(H,17,18)(H,19,20)
InChIKeyKUADZMONFSFSLO-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-hydroxy-3-methylbutyl)-N-[2-[(3S)-oxan-3-yl]ethyl]benzamide
CID 95894673
3-[2-(3-cyclopentylpropanoylamino)ethyl]benzoic acid
CID 63793330
3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid
CID 129379154
3-[2-(oxane-3-carbonylamino)ethyl]benzoic acid
CID 63794571
3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid
CID 61205581
3-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251620
3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid
CID 63793356
N-methyl-3-[[[2-[(3R)-oxan-3-yl]acetyl]amino]methyl]benzamide
CID 124624589
3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
CID 115221817
N-[2-[(3R)-oxan-3-yl]ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 125434835
N-[2-(oxolan-3-yl)ethyl]-2-(4-sulfanylphenyl)acetamide
CID 114130505
N-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide
CID 114130501

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid (CID 136556483) is 3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid is O=C(Cc1cccc(C(=O)O)c1)NCCC1CCCOC1.
What is the InChIKey of 3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid?
The InChIKey is KUADZMONFSFSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-15(17-7-6-12-4-2-8-21-11-12)10-13-3-1-5-14(9-13)16(19)20/h1,3,5,9,12H,2,4,6-8,10-11H2,(H,17,18)(H,19,20).
What are the key properties of 3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid?
3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 136556483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).