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

C18H18N2O3 — CID 9233477

IUPACN-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)c(/C=N\NC(=O)c2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C18H18N2O3/c1-11-6-13(3)15(7-12(11)2)9-19-20-18(21)14-4-5-16-17(8-14)23-10-22-16/h4-9H,10H2,1-3H3,(H,20,21)/b19-9-
InChIKeyZGWYDOBLSNBISK-OCKHKDLRSA-N
MW310.35 g/mol
LogP3.10
Rot. Bonds3

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

N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 9233477) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID9233477
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)c(/C=N\NC(=O)c2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C18H18N2O3/c1-11-6-13(3)15(7-12(11)2)9-19-20-18(21)14-4-5-16-17(8-14)23-10-22-16/h4-9H,10H2,1-3H3,(H,20,21)/b19-9-
InChIKeyZGWYDOBLSNBISK-OCKHKDLRSA-N
XLogP3.10
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.10
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-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2593022
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135550898
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5416925
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
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
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
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997
3,4-dimethoxy-N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]benzamide
CID 9232674

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 9233477) is N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is Cc1cc(C)c(/C=N\NC(=O)c2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZGWYDOBLSNBISK-OCKHKDLRSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-11-6-13(3)15(7-12(11)2)9-19-20-18(21)14-4-5-16-17(8-14)23-10-22-16/h4-9H,10H2,1-3H3,(H,20,21)/b19-9-.
What are the key properties of N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 310.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 9233477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).