2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid

C21H22N2O6 — CID 2811007

IUPAC2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid
SMILESCCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C21H22N2O6/c1-2-29-21(27)14-7-8-18(23-9-11-28-12-10-23)17(13-14)22-19(24)15-5-3-4-6-16(15)20(25)26/h3-8,13H,2,9-12H2,1H3,(H,22,24)(H,25,26)
InChIKeyBYLFDDVAXJXOFY-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.65
Rot. Bonds6

About 2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid

2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid (PubChem CID 2811007) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid
PubChem CID2811007
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid
SMILESCCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C21H22N2O6/c1-2-29-21(27)14-7-8-18(23-9-11-28-12-10-23)17(13-14)22-19(24)15-5-3-4-6-16(15)20(25)26/h3-8,13H,2,9-12H2,1H3,(H,22,24)(H,25,26)
InChIKeyBYLFDDVAXJXOFY-UHFFFAOYSA-N
XLogP2.65
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-morpholin-4-yl-3-[(3-propan-2-yloxybenzoyl)amino]benzoate
CID 16740402
ethyl 3-[(3-butan-2-yloxybenzoyl)amino]-4-morpholin-4-ylbenzoate
CID 43913387
ethyl 3-chloro-4-morpholin-4-ylbenzoate
CID 154210360
3-[(2-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146053623
3-[(2-fluorobenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052916
ethyl 4-[[2-(2-morpholin-4-ylanilino)-2-oxoacetyl]amino]benzoate
CID 108500117
ethyl 3-[(4-morpholin-4-ylphenyl)carbamoyl]-4-phenylbenzoate
CID 90833267
3-[(4-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052846
4-ethyl-N-(2-morpholin-4-ylphenyl)benzamide
CID 2677776
ethyl 2-[(5-morpholin-4-ylpyridine-3-carbonyl)amino]benzoate
CID 109228723
N-(5-fluoro-2-morpholin-4-ylphenyl)-2-methylbenzamide
CID 113092681
ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 17334046

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid (CID 2811007) is 2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid is CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid?
The InChIKey is BYLFDDVAXJXOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-2-29-21(27)14-7-8-18(23-9-11-28-12-10-23)17(13-14)22-19(24)15-5-3-4-6-16(15)20(25)26/h3-8,13H,2,9-12H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid?
2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid has a molecular weight of 398.42 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 2811007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).