4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine

C22H28N4O5 — CID 142606011

IUPAC4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine
SMILESCCNC.[H]/N=C(\C=O)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H19N3O5.C3H9N/c1-10(2)13-7-14(16(25)8-15(13)24)18(21)22(17(20)9-23)12-5-3-11(4-6-12)19(26)27;1-3-4-2/h3-10,20-21,24-25H,1-2H3,(H,26,27);4H,3H2,1-2H3/b20-17+,21-18+;
InChIKeyQXMSDSMRIQGBNV-BQAWZSDCSA-N
MW428.49 g/mol
LogP3.15
Rot. Bonds6

About 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine

4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine (PubChem CID 142606011) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine.

Molecular Properties

Compound Name4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine
PubChem CID142606011
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine
SMILESCCNC.[H]/N=C(\C=O)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H19N3O5.C3H9N/c1-10(2)13-7-14(16(25)8-15(13)24)18(21)22(17(20)9-23)12-5-3-11(4-6-12)19(26)27;1-3-4-2/h3-10,20-21,24-25H,1-2H3,(H,26,27);4H,3H2,1-2H3/b20-17+,21-18+;
InChIKeyQXMSDSMRIQGBNV-BQAWZSDCSA-N
XLogP3.15
TPSA157.80 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 53.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide
CID 168285180
4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 168290136
4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 168294302
2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-ethylpiperazine-1-carbonyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136397368
2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazine-1-carbonyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136397455
N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2,4-dihydroxy-N-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethanimidoyl]-5-propan-2-ylbenzenecarboximidamide
CID 143939852
2-[[4-[2-(2,4-Dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoyl]amino]propanoic acid
CID 123359459
[1-[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(2-amino-2-oxoethanimidoyl)amino]benzoyl]piperidin-4-yl]methyl N-(3-hydroxypropyl)carbamate
CID 123647570
N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-N-(4-formylphenyl)-2-oxoethanimidamide
CID 123731204
4-[2-(2,4-Dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoic acid
CID 123818396
4-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}benzoic acid
CID 136159977
2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazine-1-carbonyl)anilino]-2-imino-N-propan-2-ylacetamide
CID 136397393

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine?
The IUPAC name of 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine (CID 142606011) is 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine.
What is the SMILES notation for 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine?
The canonical SMILES for 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine is CCNC.[H]/N=C(\C=O)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine?
The InChIKey is QXMSDSMRIQGBNV-BQAWZSDCSA-N. The full InChI is InChI=1S/C19H19N3O5.C3H9N/c1-10(2)13-7-14(16(25)8-15(13)24)18(21)22(17(20)9-23)12-5-3-11(4-6-12)19(26)27;1-3-4-2/h3-10,20-21,24-25H,1-2H3,(H,26,27);4H,3H2,1-2H3/b20-17+,21-18+;.
What are the key properties of 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine?
4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine has a molecular weight of 428.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine is sourced from PubChem (CID 142606011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).