N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzamide

C25H23N3O3 — CID 6872466

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzamide
SMILESCc1cc2c(cc1C)CN(c1ccc(C(=O)N/N=C/c3ccc4c(c3)OCO4)cc1)C2
InChIInChI=1S/C25H23N3O3/c1-16-9-20-13-28(14-21(20)10-17(16)2)22-6-4-19(5-7-22)25(29)27-26-12-18-3-8-23-24(11-18)31-15-30-23/h3-12H,13-15H2,1-2H3,(H,27,29)/b26-12+
InChIKeyZCAIPCAPLOXJLM-RPPGKUMJSA-N
MW413.48 g/mol
LogP4.32
Rot. Bonds4

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzamide (PubChem CID 6872466) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzamide
PubChem CID6872466
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzamide
SMILESCc1cc2c(cc1C)CN(c1ccc(C(=O)N/N=C/c3ccc4c(c3)OCO4)cc1)C2
InChIInChI=1S/C25H23N3O3/c1-16-9-20-13-28(14-21(20)10-17(16)2)22-6-4-19(5-7-22)25(29)27-26-12-18-3-8-23-24(11-18)31-15-30-23/h3-12H,13-15H2,1-2H3,(H,27,29)/b26-12+
InChIKeyZCAIPCAPLOXJLM-RPPGKUMJSA-N
XLogP4.32
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-hydroxybenzamide
CID 1350157
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
2-chloro-N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzamide
CID 2249500
4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 2643480
N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233477
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 43878738
N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2693777

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzamide (CID 6872466) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzamide is Cc1cc2c(cc1C)CN(c1ccc(C(=O)N/N=C/c3ccc4c(c3)OCO4)cc1)C2.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzamide?
The InChIKey is ZCAIPCAPLOXJLM-RPPGKUMJSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-16-9-20-13-28(14-21(20)10-17(16)2)22-6-4-19(5-7-22)25(29)27-26-12-18-3-8-23-24(11-18)31-15-30-23/h3-12H,13-15H2,1-2H3,(H,27,29)/b26-12+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzamide has a molecular weight of 413.48 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzamide is sourced from PubChem (CID 6872466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).