2-[acetyl(2-morpholin-4-ylethyl)amino]-6-(oxaloamino)benzoic acid

C17H21N3O7 — CID 70297300

IUPAC2-[acetyl(2-morpholin-4-ylethyl)amino]-6-(oxaloamino)benzoic acid
SMILESCC(=O)N(CCN1CCOCC1)c1cccc(NC(=O)C(=O)O)c1C(=O)O
InChIInChI=1S/C17H21N3O7/c1-11(21)20(6-5-19-7-9-27-10-8-19)13-4-2-3-12(14(13)16(23)24)18-15(22)17(25)26/h2-4H,5-10H2,1H3,(H,18,22)(H,23,24)(H,25,26)
InChIKeyUWRIWTKXDIPHPM-UHFFFAOYSA-N
MW379.37 g/mol
LogP0.09
Rot. Bonds6

About 2-[acetyl(2-morpholin-4-ylethyl)amino]-6-(oxaloamino)benzoic acid

2-[acetyl(2-morpholin-4-ylethyl)amino]-6-(oxaloamino)benzoic acid (PubChem CID 70297300) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is 2-[acetyl(2-morpholin-4-ylethyl)amino]-6-(oxaloamino)benzoic acid.

Molecular Properties

Compound Name2-[acetyl(2-morpholin-4-ylethyl)amino]-6-(oxaloamino)benzoic acid
PubChem CID70297300
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Name2-[acetyl(2-morpholin-4-ylethyl)amino]-6-(oxaloamino)benzoic acid
SMILESCC(=O)N(CCN1CCOCC1)c1cccc(NC(=O)C(=O)O)c1C(=O)O
InChIInChI=1S/C17H21N3O7/c1-11(21)20(6-5-19-7-9-27-10-8-19)13-4-2-3-12(14(13)16(23)24)18-15(22)17(25)26/h2-4H,5-10H2,1H3,(H,18,22)(H,23,24)(H,25,26)
InChIKeyUWRIWTKXDIPHPM-UHFFFAOYSA-N
XLogP0.09
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-6-(oxamoylamino)benzoic acid
CID 70306136
2-[acetyl(cyclopentyl)amino]-6-(oxaloamino)benzoic acid
CID 70297290
3-(N-acetyl-2-methoxyanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 113128713
3-(N-acetyl-3-chloroanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 113127193
3-(N-acetyl-2,6-difluoroanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 113135341
2-(N-acetyl-3-chloroanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 113171303
2-(N-acetyl-2,6-difluoroanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 113181389
2-[acetyl(2-morpholin-4-ylethyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 113160713
methyl 2-[acetyl-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]amino]benzoate
CID 113176051
N-[2-[acetyl(2-morpholin-4-ylethyl)amino]ethyl]-2,6-dimethoxybenzamide
CID 113053665
N-[2-[acetyl(2-morpholin-4-ylethyl)amino]ethyl]-2-chlorobenzamide
CID 113053679
3-(N-acetyl-2-fluoroanilino)-N-(2-morpholin-4-ylphenyl)propanamide
CID 113126781

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(2-morpholin-4-ylethyl)amino]-6-(oxaloamino)benzoic acid?
The IUPAC name of 2-[acetyl(2-morpholin-4-ylethyl)amino]-6-(oxaloamino)benzoic acid (CID 70297300) is 2-[acetyl(2-morpholin-4-ylethyl)amino]-6-(oxaloamino)benzoic acid.
What is the SMILES notation for 2-[acetyl(2-morpholin-4-ylethyl)amino]-6-(oxaloamino)benzoic acid?
The canonical SMILES for 2-[acetyl(2-morpholin-4-ylethyl)amino]-6-(oxaloamino)benzoic acid is CC(=O)N(CCN1CCOCC1)c1cccc(NC(=O)C(=O)O)c1C(=O)O.
What is the InChIKey of 2-[acetyl(2-morpholin-4-ylethyl)amino]-6-(oxaloamino)benzoic acid?
The InChIKey is UWRIWTKXDIPHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7/c1-11(21)20(6-5-19-7-9-27-10-8-19)13-4-2-3-12(14(13)16(23)24)18-15(22)17(25)26/h2-4H,5-10H2,1H3,(H,18,22)(H,23,24)(H,25,26).
What are the key properties of 2-[acetyl(2-morpholin-4-ylethyl)amino]-6-(oxaloamino)benzoic acid?
2-[acetyl(2-morpholin-4-ylethyl)amino]-6-(oxaloamino)benzoic acid has a molecular weight of 379.37 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(2-morpholin-4-ylethyl)amino]-6-(oxaloamino)benzoic acid is sourced from PubChem (CID 70297300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).