3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid

C15H20N2O4 — CID 63793356

IUPAC3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid
SMILESO=C(NCCc1cccc(C(=O)O)c1)NC1CCCOC1
InChIInChI=1S/C15H20N2O4/c18-14(19)12-4-1-3-11(9-12)6-7-16-15(20)17-13-5-2-8-21-10-13/h1,3-4,9,13H,2,5-8,10H2,(H,18,19)(H2,16,17,20)
InChIKeyMBJWTPHOOOVDGM-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.41
Rot. Bonds5

About 3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid

3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid (PubChem CID 63793356) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid
PubChem CID63793356
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid
SMILESO=C(NCCc1cccc(C(=O)O)c1)NC1CCCOC1
InChIInChI=1S/C15H20N2O4/c18-14(19)12-4-1-3-11(9-12)6-7-16-15(20)17-13-5-2-8-21-10-13/h1,3-4,9,13H,2,5-8,10H2,(H,18,19)(H2,16,17,20)
InChIKeyMBJWTPHOOOVDGM-UHFFFAOYSA-N
XLogP1.41
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[2-(oxan-3-ylcarbamoylamino)ethyl]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-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid
CID 129379154
3-[2-(oxane-3-carbonylamino)ethyl]benzoic acid
CID 63794571
3-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251620
3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
CID 60894600
3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid
CID 63795107
3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid
CID 136556483
3-[2-(3-cyclopentylpropanoylamino)ethyl]benzoic acid
CID 63793330
3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid
CID 63795982
3-[2-(cyclohexanecarbonylamino)ethyl]benzoic acid
CID 63795104
3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid
CID 120535508
4-(oxan-3-ylcarbamoylamino)butanoic acid
CID 63361595
N-[4-(2-phenylethylcarbamoylamino)cyclohexyl]morpholine-4-carboxamide
CID 23766297

Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid?
The IUPAC name of 3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid (CID 63793356) is 3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid is O=C(NCCc1cccc(C(=O)O)c1)NC1CCCOC1.
What is the InChIKey of 3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid?
The InChIKey is MBJWTPHOOOVDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-14(19)12-4-1-3-11(9-12)6-7-16-15(20)17-13-5-2-8-21-10-13/h1,3-4,9,13H,2,5-8,10H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid?
3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid is sourced from PubChem (CID 63793356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).