4-[2-(oxan-2-yl)ethylcarbamoyl]benzoic acid

C15H19NO4 — CID 106704122

IUPAC4-[2-(oxan-2-yl)ethylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NCCC2CCCCO2)cc1
InChIInChI=1S/C15H19NO4/c17-14(11-4-6-12(7-5-11)15(18)19)16-9-8-13-3-1-2-10-20-13/h4-7,13H,1-3,8-10H2,(H,16,17)(H,18,19)
InChIKeyJZEAGKDZJVWHAK-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.07
Rot. Bonds5

About 4-[2-(oxan-2-yl)ethylcarbamoyl]benzoic acid

4-[2-(oxan-2-yl)ethylcarbamoyl]benzoic acid (PubChem CID 106704122) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[2-(oxan-2-yl)ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(oxan-2-yl)ethylcarbamoyl]benzoic acid
PubChem CID106704122
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-[2-(oxan-2-yl)ethylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NCCC2CCCCO2)cc1
InChIInChI=1S/C15H19NO4/c17-14(11-4-6-12(7-5-11)15(18)19)16-9-8-13-3-1-2-10-20-13/h4-7,13H,1-3,8-10H2,(H,16,17)(H,18,19)
InChIKeyJZEAGKDZJVWHAK-UHFFFAOYSA-N
XLogP2.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[2-(oxan-2-yl)ethyl]benzamide
CID 83633238
N-[2-(oxan-2-yl)ethyl]-4-sulfamoylbenzamide
CID 103993185
4-hydrazinyl-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 62249331
N-[2-(oxolan-2-yl)ethyl]-4-(trifluoromethylsulfonyl)benzamide
CID 55631834
3-iodo-N-[2-(oxan-2-yl)ethyl]benzamide
CID 103993198
4-methylsulfanyl-N-[3-[(2S)-oxan-2-yl]propyl]benzamide
CID 97306681
6-oxo-N-[2-(oxolan-2-yl)ethyl]-1H-pyridine-3-carboxamide
CID 60734395
4-methyl-N-[2-[2-(oxolan-2-yl)ethylamino]ethyl]benzamide
CID 65163508
N-[2-(oxan-2-yl)ethyl]thiophene-2-carboxamide
CID 103993193
3-amino-4-methyl-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 54915859
2-iodo-N-[2-(oxan-2-yl)ethyl]benzamide
CID 103993683
tert-butyl N-[4-[2-[(2S)-oxolan-2-yl]ethylcarbamoyl]phenyl]carbamate
CID 31400679

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-2-yl)ethylcarbamoyl]benzoic acid?
The IUPAC name of 4-[2-(oxan-2-yl)ethylcarbamoyl]benzoic acid (CID 106704122) is 4-[2-(oxan-2-yl)ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[2-(oxan-2-yl)ethylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[2-(oxan-2-yl)ethylcarbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)NCCC2CCCCO2)cc1.
What is the InChIKey of 4-[2-(oxan-2-yl)ethylcarbamoyl]benzoic acid?
The InChIKey is JZEAGKDZJVWHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c17-14(11-4-6-12(7-5-11)15(18)19)16-9-8-13-3-1-2-10-20-13/h4-7,13H,1-3,8-10H2,(H,16,17)(H,18,19).
What are the key properties of 4-[2-(oxan-2-yl)ethylcarbamoyl]benzoic acid?
4-[2-(oxan-2-yl)ethylcarbamoyl]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxan-2-yl)ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 106704122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).