3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid

C23H20N4O4 — CID 22900471

IUPAC3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
SMILES[C-]#[N+]C1=C(C)/C(=N\c2ccc(N(C)C)cc2C)C(=O)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C23H20N4O4/c1-13-11-16(26(4)5)9-10-18(13)25-20-14(2)19(24-3)21(28)27(22(20)29)17-8-6-7-15(12-17)23(30)31/h6-12H,1-2,4-5H3,(H,30,31)/b25-20+
InChIKeyHVJDBDCTEHQZPR-LKUDQCMESA-N
MW416.44 g/mol
LogP3.60
Rot. Bonds4

About 3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid

3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid (PubChem CID 22900471) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
PubChem CID22900471
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
SMILES[C-]#[N+]C1=C(C)/C(=N\c2ccc(N(C)C)cc2C)C(=O)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C23H20N4O4/c1-13-11-16(26(4)5)9-10-18(13)25-20-14(2)19(24-3)21(28)27(22(20)29)17-8-6-7-15(12-17)23(30)31/h6-12H,1-2,4-5H3,(H,30,31)/b25-20+
InChIKeyHVJDBDCTEHQZPR-LKUDQCMESA-N
XLogP3.60
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid
CID 22900604
3-[2-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethylperoxymethyl]benzoic acid
CID 20737172
3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid
CID 20713135
3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid
CID 22900483
3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
CID 89147270
3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
CID 71166009
3-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827280
3-(N,3,4-trimethylanilino)benzoic acid
CID 117029291
3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid
CID 1240028
[3-(dimethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 2598413
3-(5-ethoxycarbonyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidin-3-yl)benzoic acid
CID 139215831
6,13-bis(3-benzoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 3095737

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
The IUPAC name of 3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid (CID 22900471) is 3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
The canonical SMILES for 3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid is [C-]#[N+]C1=C(C)/C(=N\c2ccc(N(C)C)cc2C)C(=O)N(c2cccc(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
The InChIKey is HVJDBDCTEHQZPR-LKUDQCMESA-N. The full InChI is InChI=1S/C23H20N4O4/c1-13-11-16(26(4)5)9-10-18(13)25-20-14(2)19(24-3)21(28)27(22(20)29)17-8-6-7-15(12-17)23(30)31/h6-12H,1-2,4-5H3,(H,30,31)/b25-20+.
What are the key properties of 3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid has a molecular weight of 416.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid is sourced from PubChem (CID 22900471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).