N-(2,4-dimethylbenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide

C21H19N3O4 — CID 135840326

IUPACN-(2,4-dimethylbenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccc(C)cc3C)cc2c1O
InChIInChI=1S/C21H19N3O4/c1-4-9-24-20(27)16-8-6-14(11-17(16)21(24)28)18(25)22-23-19(26)15-7-5-12(2)10-13(15)3/h4-8,10-11,27-28H,1,9H2,2-3H3/b23-22+
InChIKeyMDRRYTZUAISJEN-GHVJWSGMSA-N
MW377.40 g/mol
LogP4.29
Rot. Bonds4

About N-(2,4-dimethylbenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide

N-(2,4-dimethylbenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 135840326) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-(2,4-dimethylbenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylbenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
PubChem CID135840326
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC NameN-(2,4-dimethylbenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccc(C)cc3C)cc2c1O
InChIInChI=1S/C21H19N3O4/c1-4-9-24-20(27)16-8-6-14(11-17(16)21(24)28)18(25)22-23-19(26)15-7-5-12(2)10-13(15)3/h4-8,10-11,27-28H,1,9H2,2-3H3/b23-22+
InChIKeyMDRRYTZUAISJEN-GHVJWSGMSA-N
XLogP4.29
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.29
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3-dihydroxy-N-(2-methylfuran-3-carbonyl)imino-2-prop-2-enylisoindole-5-carboxamide
CID 135795955
N-(2-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135574222
N-(4-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135749960
N-(1,3-benzodioxole-5-carbonylimino)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135625194
N-[4-(1,3-dihydroxyisoindol-2-yl)benzoyl]imino-2,4-dimethylbenzamide
CID 135625215
N-[(4-chlorophenyl)carbamothioylimino]-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135840332
N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135781180
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,4-dimethylbenzamide
CID 43944704
2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 40694648
2-butyl-N-(5-chloro-2-methoxybenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide
CID 2481720
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide
CID 43944695
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 41016385

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylbenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of N-(2,4-dimethylbenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide (CID 135840326) is N-(2,4-dimethylbenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for N-(2,4-dimethylbenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for N-(2,4-dimethylbenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide is C=CCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccc(C)cc3C)cc2c1O.
What is the InChIKey of N-(2,4-dimethylbenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is MDRRYTZUAISJEN-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-4-9-24-20(27)16-8-6-14(11-17(16)21(24)28)18(25)22-23-19(26)15-7-5-12(2)10-13(15)3/h4-8,10-11,27-28H,1,9H2,2-3H3/b23-22+.
What are the key properties of N-(2,4-dimethylbenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
N-(2,4-dimethylbenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylbenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 135840326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).