1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(2-methylpropyl)isoindole-5-carboxamide

C21H21N3O4 — CID 135401598

IUPAC1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(2-methylpropyl)isoindole-5-carboxamide
SMILESCc1ccc(C(=O)/N=N/C(=O)c2ccc3c(O)n(CC(C)C)c(O)c3c2)cc1
InChIInChI=1S/C21H21N3O4/c1-12(2)11-24-20(27)16-9-8-15(10-17(16)21(24)28)19(26)23-22-18(25)14-6-4-13(3)5-7-14/h4-10,12,27-28H,11H2,1-3H3/b23-22+
InChIKeyQDITYMHLWKIHKN-GHVJWSGMSA-N
MW379.42 g/mol
LogP4.45
Rot. Bonds4

About 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(2-methylpropyl)isoindole-5-carboxamide

1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(2-methylpropyl)isoindole-5-carboxamide (PubChem CID 135401598) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(2-methylpropyl)isoindole-5-carboxamide.

Molecular Properties

Compound Name1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(2-methylpropyl)isoindole-5-carboxamide
PubChem CID135401598
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(2-methylpropyl)isoindole-5-carboxamide
SMILESCc1ccc(C(=O)/N=N/C(=O)c2ccc3c(O)n(CC(C)C)c(O)c3c2)cc1
InChIInChI=1S/C21H21N3O4/c1-12(2)11-24-20(27)16-9-8-15(10-17(16)21(24)28)19(26)23-22-18(25)14-6-4-13(3)5-7-14/h4-10,12,27-28H,11H2,1-3H3/b23-22+
InChIKeyQDITYMHLWKIHKN-GHVJWSGMSA-N
XLogP4.45
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1,3-dioxo-N'-(3-pyridinylcarbonyl)-5-isoindolinecarbohydrazide
CID 973451
1,3-dioxo-2-propyl-N'-(3-pyridinylcarbonyl)-5-isoindolinecarbohydrazide
CID 1293875
3-(2-benzyl-1,3-dioxoisoindolin-5-yl)-N-hydroxyacrylamide
CID 135424818
N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135894110
(E)-3-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide
CID 135906531
(E)-3-[1,3-dihydroxy-2-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide
CID 135906532
(E)-3-[1,3-dihydroxy-2-[[4-(hydroxymethyl)phenyl]methyl]isoindol-5-yl]-N-oxoprop-2-enamide
CID 136184410
(E)-3-[1,3-dihydroxy-2-[(1S)-1-phenylethyl]isoindol-5-yl]-N-oxoprop-2-enamide
CID 136184411
(E)-3-[1,3-dihydroxy-2-[(1R)-1-phenylethyl]isoindol-5-yl]-N-oxoprop-2-enamide
CID 136184412
[(2S)-2-[1,3-dihydroxy-5-[(E)-3-nitroso-3-oxoprop-1-enyl]isoindol-2-yl]-2-phenylethyl] benzoate
CID 136184413
N-(4-fluorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135761227
2-benzyl-1,3-dihydroxy-N-oxoisoindole-5-carboxamide
CID 135906528

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(2-methylpropyl)isoindole-5-carboxamide?
The IUPAC name of 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(2-methylpropyl)isoindole-5-carboxamide (CID 135401598) is 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(2-methylpropyl)isoindole-5-carboxamide.
What is the SMILES notation for 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(2-methylpropyl)isoindole-5-carboxamide?
The canonical SMILES for 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(2-methylpropyl)isoindole-5-carboxamide is Cc1ccc(C(=O)/N=N/C(=O)c2ccc3c(O)n(CC(C)C)c(O)c3c2)cc1.
What is the InChIKey of 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(2-methylpropyl)isoindole-5-carboxamide?
The InChIKey is QDITYMHLWKIHKN-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-12(2)11-24-20(27)16-9-8-15(10-17(16)21(24)28)19(26)23-22-18(25)14-6-4-13(3)5-7-14/h4-10,12,27-28H,11H2,1-3H3/b23-22+.
What are the key properties of 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(2-methylpropyl)isoindole-5-carboxamide?
1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(2-methylpropyl)isoindole-5-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(2-methylpropyl)isoindole-5-carboxamide is sourced from PubChem (CID 135401598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).