4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid

C21H22N2O5 — CID 119186371

IUPAC4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NCCCN1C(=O)COc2ccccc21
InChIInChI=1S/C21H22N2O5/c24-19(11-8-15-6-9-16(10-7-15)21(26)27)22-12-3-13-23-17-4-1-2-5-18(17)28-14-20(23)25/h1-2,4-7,9-10H,3,8,11-14H2,(H,22,24)(H,26,27)
InChIKeyQTJOYZJWNAIVBQ-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.25
Rot. Bonds8

About 4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid

4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid (PubChem CID 119186371) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid
PubChem CID119186371
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NCCCN1C(=O)COc2ccccc21
InChIInChI=1S/C21H22N2O5/c24-19(11-8-15-6-9-16(10-7-15)21(26)27)22-12-3-13-23-17-4-1-2-5-18(17)28-14-20(23)25/h1-2,4-7,9-10H,3,8,11-14H2,(H,22,24)(H,26,27)
InChIKeyQTJOYZJWNAIVBQ-UHFFFAOYSA-N
XLogP2.25
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride
CID 119800548
N-(3-cyclopentylpropyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 38857092
N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 42787992
(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide
CID 119800555
N-(2-morpholin-4-ylethyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3240979
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
4-(3-oxo-1,4-benzoxazin-4-yl)-N-(4-phenylbutan-2-yl)butanamide
CID 4653840
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 17403868
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737555
4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 35951831
N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3551660

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid?
The IUPAC name of 4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid (CID 119186371) is 4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid?
The canonical SMILES for 4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid is O=C(CCc1ccc(C(=O)O)cc1)NCCCN1C(=O)COc2ccccc21.
What is the InChIKey of 4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid?
The InChIKey is QTJOYZJWNAIVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-19(11-8-15-6-9-16(10-7-15)21(26)27)22-12-3-13-23-17-4-1-2-5-18(17)28-14-20(23)25/h1-2,4-7,9-10H,3,8,11-14H2,(H,22,24)(H,26,27).
What are the key properties of 4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid?
4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid is sourced from PubChem (CID 119186371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).