N-benzoylimino-2-tert-butyl-1,3-dihydroxyisoindole-5-carboxamide

C20H19N3O4 — CID 2227718

IUPACN-benzoylimino-2-tert-butyl-1,3-dihydroxyisoindole-5-carboxamide
SMILESCC(C)(C)n1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccccc3)cc2c1O
InChIInChI=1S/C20H19N3O4/c1-20(2,3)23-18(26)14-10-9-13(11-15(14)19(23)27)17(25)22-21-16(24)12-7-5-4-6-8-12/h4-11,26-27H,1-3H3/b22-21+
InChIKeyLHSSLNUPGAAMLL-QURGRASLSA-N
MW365.39 g/mol
LogP4.24
Rot. Bonds2

About N-benzoylimino-2-tert-butyl-1,3-dihydroxyisoindole-5-carboxamide

N-benzoylimino-2-tert-butyl-1,3-dihydroxyisoindole-5-carboxamide (PubChem CID 2227718) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-benzoylimino-2-tert-butyl-1,3-dihydroxyisoindole-5-carboxamide.

Molecular Properties

Compound NameN-benzoylimino-2-tert-butyl-1,3-dihydroxyisoindole-5-carboxamide
PubChem CID2227718
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-benzoylimino-2-tert-butyl-1,3-dihydroxyisoindole-5-carboxamide
SMILESCC(C)(C)n1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccccc3)cc2c1O
InChIInChI=1S/C20H19N3O4/c1-20(2,3)23-18(26)14-10-9-13(11-15(14)19(23)27)17(25)22-21-16(24)12-7-5-4-6-8-12/h4-11,26-27H,1-3H3/b22-21+
InChIKeyLHSSLNUPGAAMLL-QURGRASLSA-N
XLogP4.24
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.24
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
(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
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
1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide
CID 135735427
N'-benzoyl-2-ethyl-1,3-dioxoisoindole-5-carbohydrazide
CID 973227

Frequently Asked Questions

What is the IUPAC name of N-benzoylimino-2-tert-butyl-1,3-dihydroxyisoindole-5-carboxamide?
The IUPAC name of N-benzoylimino-2-tert-butyl-1,3-dihydroxyisoindole-5-carboxamide (CID 2227718) is N-benzoylimino-2-tert-butyl-1,3-dihydroxyisoindole-5-carboxamide.
What is the SMILES notation for N-benzoylimino-2-tert-butyl-1,3-dihydroxyisoindole-5-carboxamide?
The canonical SMILES for N-benzoylimino-2-tert-butyl-1,3-dihydroxyisoindole-5-carboxamide is CC(C)(C)n1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccccc3)cc2c1O.
What is the InChIKey of N-benzoylimino-2-tert-butyl-1,3-dihydroxyisoindole-5-carboxamide?
The InChIKey is LHSSLNUPGAAMLL-QURGRASLSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-20(2,3)23-18(26)14-10-9-13(11-15(14)19(23)27)17(25)22-21-16(24)12-7-5-4-6-8-12/h4-11,26-27H,1-3H3/b22-21+.
What are the key properties of N-benzoylimino-2-tert-butyl-1,3-dihydroxyisoindole-5-carboxamide?
N-benzoylimino-2-tert-butyl-1,3-dihydroxyisoindole-5-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzoylimino-2-tert-butyl-1,3-dihydroxyisoindole-5-carboxamide is sourced from PubChem (CID 2227718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).