2-benzyl-N-(cyclohexanecarbonylimino)-1,3-dihydroxyisoindole-5-carboxamide

C23H23N3O4 — CID 135585169

IUPAC2-benzyl-N-(cyclohexanecarbonylimino)-1,3-dihydroxyisoindole-5-carboxamide
SMILESO=C(/N=N/C(=O)C1CCCCC1)c1ccc2c(O)n(Cc3ccccc3)c(O)c2c1
InChIInChI=1S/C23H23N3O4/c27-20(16-9-5-2-6-10-16)24-25-21(28)17-11-12-18-19(13-17)23(30)26(22(18)29)14-15-7-3-1-4-8-15/h1,3-4,7-8,11-13,16,29-30H,2,5-6,9-10,14H2/b25-24+
InChIKeyLSXVMNPZKZMAGT-OCOZRVBESA-N
MW405.45 g/mol
LogP4.80
Rot. Bonds4

About 2-benzyl-N-(cyclohexanecarbonylimino)-1,3-dihydroxyisoindole-5-carboxamide

2-benzyl-N-(cyclohexanecarbonylimino)-1,3-dihydroxyisoindole-5-carboxamide (PubChem CID 135585169) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-benzyl-N-(cyclohexanecarbonylimino)-1,3-dihydroxyisoindole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-(cyclohexanecarbonylimino)-1,3-dihydroxyisoindole-5-carboxamide
PubChem CID135585169
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name2-benzyl-N-(cyclohexanecarbonylimino)-1,3-dihydroxyisoindole-5-carboxamide
SMILESO=C(/N=N/C(=O)C1CCCCC1)c1ccc2c(O)n(Cc3ccccc3)c(O)c2c1
InChIInChI=1S/C23H23N3O4/c27-20(16-9-5-2-6-10-16)24-25-21(28)17-11-12-18-19(13-17)23(30)26(22(18)29)14-15-7-3-1-4-8-15/h1,3-4,7-8,11-13,16,29-30H,2,5-6,9-10,14H2/b25-24+
InChIKeyLSXVMNPZKZMAGT-OCOZRVBESA-N
XLogP4.80
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.80
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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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(cyclohexanecarbonylimino)-1,3-dihydroxyisoindole-5-carboxamide?
The IUPAC name of 2-benzyl-N-(cyclohexanecarbonylimino)-1,3-dihydroxyisoindole-5-carboxamide (CID 135585169) is 2-benzyl-N-(cyclohexanecarbonylimino)-1,3-dihydroxyisoindole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-(cyclohexanecarbonylimino)-1,3-dihydroxyisoindole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-(cyclohexanecarbonylimino)-1,3-dihydroxyisoindole-5-carboxamide is O=C(/N=N/C(=O)C1CCCCC1)c1ccc2c(O)n(Cc3ccccc3)c(O)c2c1.
What is the InChIKey of 2-benzyl-N-(cyclohexanecarbonylimino)-1,3-dihydroxyisoindole-5-carboxamide?
The InChIKey is LSXVMNPZKZMAGT-OCOZRVBESA-N. The full InChI is InChI=1S/C23H23N3O4/c27-20(16-9-5-2-6-10-16)24-25-21(28)17-11-12-18-19(13-17)23(30)26(22(18)29)14-15-7-3-1-4-8-15/h1,3-4,7-8,11-13,16,29-30H,2,5-6,9-10,14H2/b25-24+.
What are the key properties of 2-benzyl-N-(cyclohexanecarbonylimino)-1,3-dihydroxyisoindole-5-carboxamide?
2-benzyl-N-(cyclohexanecarbonylimino)-1,3-dihydroxyisoindole-5-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(cyclohexanecarbonylimino)-1,3-dihydroxyisoindole-5-carboxamide is sourced from PubChem (CID 135585169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).