N-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide

C17H16N4O3 — CID 45108982

IUPACN-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCCCOc1ccc(/C=N/NC(=O)c2ccc3nonc3c2)cc1
InChIInChI=1S/C17H16N4O3/c1-2-9-23-14-6-3-12(4-7-14)11-18-19-17(22)13-5-8-15-16(10-13)21-24-20-15/h3-8,10-11H,2,9H2,1H3,(H,19,22)/b18-11+
InChIKeyXYIOISCWJYOWEA-WOJGMQOQSA-N
MW324.34 g/mol
LogP2.78
Rot. Bonds6

About N-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide

N-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 45108982) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID45108982
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC NameN-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCCCOc1ccc(/C=N/NC(=O)c2ccc3nonc3c2)cc1
InChIInChI=1S/C17H16N4O3/c1-2-9-23-14-6-3-12(4-7-14)11-18-19-17(22)13-5-8-15-16(10-13)21-24-20-15/h3-8,10-11H,2,9H2,1H3,(H,19,22)/b18-11+
InChIKeyXYIOISCWJYOWEA-WOJGMQOQSA-N
XLogP2.78
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (CID 45108982) is N-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is CCCOc1ccc(/C=N/NC(=O)c2ccc3nonc3c2)cc1.
What is the InChIKey of N-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is XYIOISCWJYOWEA-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-2-9-23-14-6-3-12(4-7-14)11-18-19-17(22)13-5-8-15-16(10-13)21-24-20-15/h3-8,10-11H,2,9H2,1H3,(H,19,22)/b18-11+.
What are the key properties of N-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
N-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 324.34 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 45108982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).