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

C21H23N3O4 — CID 5455229

IUPACN-[(Z)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C21H23N3O4/c1-13(14-6-5-7-16(10-14)22-20(26)21(2,3)4)23-24-19(25)15-8-9-17-18(11-15)28-12-27-17/h5-11H,12H2,1-4H3,(H,22,26)(H,24,25)/b23-13-
InChIKeyZLZPFRWRYBXRQC-QRVIBDJDSA-N
MW381.43 g/mol
LogP3.55
Rot. Bonds4

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

N-[(Z)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 5455229) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[(Z)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID5455229
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-[(Z)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C21H23N3O4/c1-13(14-6-5-7-16(10-14)22-20(26)21(2,3)4)23-24-19(25)15-8-9-17-18(11-15)28-12-27-17/h5-11H,12H2,1-4H3,(H,22,26)(H,24,25)/b23-13-
InChIKeyZLZPFRWRYBXRQC-QRVIBDJDSA-N
XLogP3.55
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide (CID 5455229) is N-[(Z)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide is C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1cccc(NC(=O)C(C)(C)C)c1.
What is the InChIKey of N-[(Z)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZLZPFRWRYBXRQC-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13(14-6-5-7-16(10-14)22-20(26)21(2,3)4)23-24-19(25)15-8-9-17-18(11-15)28-12-27-17/h5-11H,12H2,1-4H3,(H,22,26)(H,24,25)/b23-13-.
What are the key properties of N-[(Z)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5455229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).