N-benzoylimino-1,3-dihydroxy-2-(3-methylbutyl)isoindole-5-carboxamide

C21H21N3O4 — CID 2511474

IUPACN-benzoylimino-1,3-dihydroxy-2-(3-methylbutyl)isoindole-5-carboxamide
SMILESCC(C)CCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccccc3)cc2c1O
InChIInChI=1S/C21H21N3O4/c1-13(2)10-11-24-20(27)16-9-8-15(12-17(16)21(24)28)19(26)23-22-18(25)14-6-4-3-5-7-14/h3-9,12-13,27-28H,10-11H2,1-2H3/b23-22+
InChIKeyAKKGHYVALYLDCX-GHVJWSGMSA-N
MW379.42 g/mol
LogP4.53
Rot. Bonds5

About N-benzoylimino-1,3-dihydroxy-2-(3-methylbutyl)isoindole-5-carboxamide

N-benzoylimino-1,3-dihydroxy-2-(3-methylbutyl)isoindole-5-carboxamide (PubChem CID 2511474) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-benzoylimino-1,3-dihydroxy-2-(3-methylbutyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-benzoylimino-1,3-dihydroxy-2-(3-methylbutyl)isoindole-5-carboxamide
PubChem CID2511474
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-benzoylimino-1,3-dihydroxy-2-(3-methylbutyl)isoindole-5-carboxamide
SMILESCC(C)CCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccccc3)cc2c1O
InChIInChI=1S/C21H21N3O4/c1-13(2)10-11-24-20(27)16-9-8-15(12-17(16)21(24)28)19(26)23-22-18(25)14-6-4-3-5-7-14/h3-9,12-13,27-28H,10-11H2,1-2H3/b23-22+
InChIKeyAKKGHYVALYLDCX-GHVJWSGMSA-N
XLogP4.53
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.53
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 N-benzoylimino-1,3-dihydroxy-2-(3-methylbutyl)isoindole-5-carboxamide?
The IUPAC name of N-benzoylimino-1,3-dihydroxy-2-(3-methylbutyl)isoindole-5-carboxamide (CID 2511474) is N-benzoylimino-1,3-dihydroxy-2-(3-methylbutyl)isoindole-5-carboxamide.
What is the SMILES notation for N-benzoylimino-1,3-dihydroxy-2-(3-methylbutyl)isoindole-5-carboxamide?
The canonical SMILES for N-benzoylimino-1,3-dihydroxy-2-(3-methylbutyl)isoindole-5-carboxamide is CC(C)CCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccccc3)cc2c1O.
What is the InChIKey of N-benzoylimino-1,3-dihydroxy-2-(3-methylbutyl)isoindole-5-carboxamide?
The InChIKey is AKKGHYVALYLDCX-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13(2)10-11-24-20(27)16-9-8-15(12-17(16)21(24)28)19(26)23-22-18(25)14-6-4-3-5-7-14/h3-9,12-13,27-28H,10-11H2,1-2H3/b23-22+.
What are the key properties of N-benzoylimino-1,3-dihydroxy-2-(3-methylbutyl)isoindole-5-carboxamide?
N-benzoylimino-1,3-dihydroxy-2-(3-methylbutyl)isoindole-5-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzoylimino-1,3-dihydroxy-2-(3-methylbutyl)isoindole-5-carboxamide is sourced from PubChem (CID 2511474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).