2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid

C20H21N3O6 — CID 120538235

IUPAC2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1NC(=O)c1cccc([N+](=O)[O-])c1N1CCOCC1
InChIInChI=1S/C20H21N3O6/c1-12-10-13(2)16(11-15(12)20(25)26)21-19(24)14-4-3-5-17(23(27)28)18(14)22-6-8-29-9-7-22/h3-5,10-11H,6-9H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyWKCRAFNWQUCWJS-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.00
Rot. Bonds5

About 2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid

2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid (PubChem CID 120538235) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid
PubChem CID120538235
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1NC(=O)c1cccc([N+](=O)[O-])c1N1CCOCC1
InChIInChI=1S/C20H21N3O6/c1-12-10-13(2)16(11-15(12)20(25)26)21-19(24)14-4-3-5-17(23(27)28)18(14)22-6-8-29-9-7-22/h3-5,10-11H,6-9H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyWKCRAFNWQUCWJS-UHFFFAOYSA-N
XLogP3.00
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid
CID 120523884
N-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide
CID 100632929
N-(2,3-dihydro-1-benzofuran-5-yl)-2-morpholin-4-yl-3-nitrobenzamide
CID 75445339
cis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120676325
cis-(1R,3S)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120678484
2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 86782454
ethyl N-(2-morpholin-4-yl-3-nitrophenyl)carbamate
CID 68819492
2-methyl-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220821
4-[[methyl-(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]benzoic acid
CID 120523756
2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 75472136
1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 120533899
2-morpholin-4-yl-5-nitro-N-(2-nitrophenyl)benzamide
CID 3524695

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid?
The IUPAC name of 2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid (CID 120538235) is 2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid.
What is the SMILES notation for 2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid?
The canonical SMILES for 2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid is Cc1cc(C)c(C(=O)O)cc1NC(=O)c1cccc([N+](=O)[O-])c1N1CCOCC1.
What is the InChIKey of 2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid?
The InChIKey is WKCRAFNWQUCWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-12-10-13(2)16(11-15(12)20(25)26)21-19(24)14-4-3-5-17(23(27)28)18(14)22-6-8-29-9-7-22/h3-5,10-11H,6-9H2,1-2H3,(H,21,24)(H,25,26).
What are the key properties of 2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid?
2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid has a molecular weight of 399.40 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid is sourced from PubChem (CID 120538235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).