N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide

C18H18N2O3 — CID 9233032

IUPACN-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1cc(C)ccc1C
InChIInChI=1S/C18H18N2O3/c1-11-4-5-12(2)15(8-11)13(3)19-20-18(21)14-6-7-16-17(9-14)23-10-22-16/h4-9H,10H2,1-3H3,(H,20,21)/b19-13-
InChIKeyMEIRZLOMNMVAGJ-UYRXBGFRSA-N
MW310.35 g/mol
LogP3.19
Rot. Bonds3

About N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 9233032) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID9233032
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1cc(C)ccc1C
InChIInChI=1S/C18H18N2O3/c1-11-4-5-12(2)15(8-11)13(3)19-20-18(21)14-6-7-16-17(9-14)23-10-22-16/h4-9H,10H2,1-3H3,(H,20,21)/b19-13-
InChIKeyMEIRZLOMNMVAGJ-UYRXBGFRSA-N
XLogP3.19
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 ≤ 53.19
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)-1-pyridin-4-ylethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5408947
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135616092
N-[1-(3-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4103586
N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3887231
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-4-carboxamide
CID 6941497
N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2593022
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6265523
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide
CID 3616395
N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233838
N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 42991318

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide (CID 9233032) is N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide is C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1cc(C)ccc1C.
What is the InChIKey of N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MEIRZLOMNMVAGJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-11-4-5-12(2)15(8-11)13(3)19-20-18(21)14-6-7-16-17(9-14)23-10-22-16/h4-9H,10H2,1-3H3,(H,20,21)/b19-13-.
What are the key properties of N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 310.35 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 9233032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).