4-[[methyl-(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]benzoic acid

C20H21N3O6 — CID 120523756

IUPAC4-[[methyl-(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)c1cccc([N+](=O)[O-])c1N1CCOCC1
InChIInChI=1S/C20H21N3O6/c1-21(13-14-5-7-15(8-6-14)20(25)26)19(24)16-3-2-4-17(23(27)28)18(16)22-9-11-29-12-10-22/h2-8H,9-13H2,1H3,(H,25,26)
InChIKeyVFODDJGEBPXGOJ-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.40
Rot. Bonds6

About 4-[[methyl-(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]benzoic acid

4-[[methyl-(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]benzoic acid (PubChem CID 120523756) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 4-[[methyl-(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]benzoic acid
PubChem CID120523756
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name4-[[methyl-(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)c1cccc([N+](=O)[O-])c1N1CCOCC1
InChIInChI=1S/C20H21N3O6/c1-21(13-14-5-7-15(8-6-14)20(25)26)19(24)16-3-2-4-17(23(27)28)18(16)22-9-11-29-12-10-22/h2-8H,9-13H2,1H3,(H,25,26)
InChIKeyVFODDJGEBPXGOJ-UHFFFAOYSA-N
XLogP2.40
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
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-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 86782454
2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid
CID 120523884
2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid
CID 120538235
2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 75472136
2-benzamido-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 35603946
N-methyl-2-morpholin-4-yl-N-[(4-phenylphenyl)methyl]pyridine-3-carboxamide
CID 46591412
1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 120533899
N-[(3-chlorophenyl)methyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 18080018
2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid
CID 115932196
cis-(1R,3S)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120678484
cis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120676325
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 134013173

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]benzoic acid (CID 120523756) is 4-[[methyl-(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)c1cccc([N+](=O)[O-])c1N1CCOCC1.
What is the InChIKey of 4-[[methyl-(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]benzoic acid?
The InChIKey is VFODDJGEBPXGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-21(13-14-5-7-15(8-6-14)20(25)26)19(24)16-3-2-4-17(23(27)28)18(16)22-9-11-29-12-10-22/h2-8H,9-13H2,1H3,(H,25,26).
What are the key properties of 4-[[methyl-(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]benzoic acid?
4-[[methyl-(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]benzoic acid has a molecular weight of 399.40 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 120523756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).