N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-N-(4-formylphenyl)-2-oxoethanimidamide

C19H21N3O4 — CID 123731204

IUPACN-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-N-(4-formylphenyl)-2-oxoethanimidamide
SMILES[H]/N=C(\C=O)N(c1ccc(C=O)cc1)C(N)c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C19H21N3O4/c1-11(2)14-7-15(17(26)8-16(14)25)19(21)22(18(20)10-24)13-5-3-12(9-23)4-6-13/h3-11,19-20,25-26H,21H2,1-2H3/b20-18+
InChIKeyHDTBUSVDURIQGG-CZIZESTLSA-N
MW355.39 g/mol
LogP2.67
Rot. Bonds6

About N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-N-(4-formylphenyl)-2-oxoethanimidamide

N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-N-(4-formylphenyl)-2-oxoethanimidamide (PubChem CID 123731204) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-N-(4-formylphenyl)-2-oxoethanimidamide.

Molecular Properties

Compound NameN-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-N-(4-formylphenyl)-2-oxoethanimidamide
PubChem CID123731204
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC NameN-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-N-(4-formylphenyl)-2-oxoethanimidamide
SMILES[H]/N=C(\C=O)N(c1ccc(C=O)cc1)C(N)c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C19H21N3O4/c1-11(2)14-7-15(17(26)8-16(14)25)19(21)22(18(20)10-24)13-5-3-12(9-23)4-6-13/h3-11,19-20,25-26H,21H2,1-2H3/b20-18+
InChIKeyHDTBUSVDURIQGG-CZIZESTLSA-N
XLogP2.67
TPSA127.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-N-(4-formylphenyl)-2-oxoethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
N-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-3-fluorophenyl]-N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide
CID 89098340
N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-(4-fluorophenyl)-2-oxoethanimidamide
CID 89098402
N-[1-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethyl]-N-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-oxoethanimidamide
CID 89098443
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
(3S)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-(4-formylphenyl)aziridine-2-carbaldehyde
CID 118544649
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
4-[2-(2,4-Dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoic acid
CID 123818396

Frequently Asked Questions

What is the IUPAC name of N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-N-(4-formylphenyl)-2-oxoethanimidamide?
The IUPAC name of N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-N-(4-formylphenyl)-2-oxoethanimidamide (CID 123731204) is N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-N-(4-formylphenyl)-2-oxoethanimidamide.
What is the SMILES notation for N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-N-(4-formylphenyl)-2-oxoethanimidamide?
The canonical SMILES for N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-N-(4-formylphenyl)-2-oxoethanimidamide is [H]/N=C(\C=O)N(c1ccc(C=O)cc1)C(N)c1cc(C(C)C)c(O)cc1O.
What is the InChIKey of N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-N-(4-formylphenyl)-2-oxoethanimidamide?
The InChIKey is HDTBUSVDURIQGG-CZIZESTLSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-11(2)14-7-15(17(26)8-16(14)25)19(21)22(18(20)10-24)13-5-3-12(9-23)4-6-13/h3-11,19-20,25-26H,21H2,1-2H3/b20-18+.
What are the key properties of N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-N-(4-formylphenyl)-2-oxoethanimidamide?
N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-N-(4-formylphenyl)-2-oxoethanimidamide has a molecular weight of 355.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-N-(4-formylphenyl)-2-oxoethanimidamide is sourced from PubChem (CID 123731204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).