N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C17H16N2O3 — CID 2593022

IUPACN-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(C=NNC(=O)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C17H16N2O3/c1-11-3-4-14(12(2)7-11)9-18-19-17(20)13-5-6-15-16(8-13)22-10-21-15/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyKCLWHOWQGVUNRK-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.80
Rot. Bonds3

About N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 2593022) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID2593022
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC NameN-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(C=NNC(=O)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C17H16N2O3/c1-11-3-4-14(12(2)7-11)9-18-19-17(20)13-5-6-15-16(8-13)22-10-21-15/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyKCLWHOWQGVUNRK-UHFFFAOYSA-N
XLogP2.80
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233477
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5416925
N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135550898
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5412249
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 3379561
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233032
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6908735

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 2593022) is N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is Cc1ccc(C=NNC(=O)c2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KCLWHOWQGVUNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11-3-4-14(12(2)7-11)9-18-19-17(20)13-5-6-15-16(8-13)22-10-21-15/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2593022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).