3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid

C17H17N3O5 — CID 108745373

IUPAC3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid
SMILESCN(C)c1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c1-19(2)14-7-6-12(9-15(14)20(24)25)16(21)18-10-11-4-3-5-13(8-11)17(22)23/h3-9H,10H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyJQDNOYMQGQJHED-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.29
Rot. Bonds6

About 3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid

3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid (PubChem CID 108745373) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid
PubChem CID108745373
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid
SMILESCN(C)c1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c1-19(2)14-7-6-12(9-15(14)20(24)25)16(21)18-10-11-4-3-5-13(8-11)17(22)23/h3-9H,10H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyJQDNOYMQGQJHED-UHFFFAOYSA-N
XLogP2.29
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid
CID 108745366
3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid
CID 108745394
N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide
CID 27660355
N-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46401358
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 55596255
N-butyl-4-(dimethylamino)-3-nitrobenzamide
CID 34230456
4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 27659209
4-(dimethylamino)-3-nitro-N-(2-pyridin-3-ylethyl)benzamide
CID 25349409
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 32636593
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide
CID 55689206
4-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid (CID 108745373) is 3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid is CN(C)c1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid?
The InChIKey is JQDNOYMQGQJHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-19(2)14-7-6-12(9-15(14)20(24)25)16(21)18-10-11-4-3-5-13(8-11)17(22)23/h3-9H,10H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid?
3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid has a molecular weight of 343.34 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 108745373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).