N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]-4-propoxybenzamide

C17H16N4O4 — CID 71698678

IUPACN-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1
InChIInChI=1S/C17H16N4O4/c1-2-9-24-14-6-4-13(5-7-14)17(22)19-18-11-12-3-8-16-15(10-12)20-25-21(16)23/h3-8,10-11H,2,9H2,1H3,(H,19,22)/b18-11+
InChIKeyCBLHVKIQJGAGFA-WOJGMQOQSA-N
MW340.34 g/mol
LogP2.01
Rot. Bonds6

About N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]-4-propoxybenzamide

N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]-4-propoxybenzamide (PubChem CID 71698678) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]-4-propoxybenzamide
PubChem CID71698678
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC NameN-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1
InChIInChI=1S/C17H16N4O4/c1-2-9-24-14-6-4-13(5-7-14)17(22)19-18-11-12-3-8-16-15(10-12)20-25-21(16)23/h3-8,10-11H,2,9H2,1H3,(H,19,22)/b18-11+
InChIKeyCBLHVKIQJGAGFA-WOJGMQOQSA-N
XLogP2.01
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
CID 44560379
4-(Benzofuroxan-5-ylmethyloxy)benzaldehydesemicarbazone
CID 44560381
(E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one
CID 44614308
4-butoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
CID 71698679
4-ethoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
CID 73352050
N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 136202989
4-hydroxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
CID 44582692
4-methoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
CID 44582695
4-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyleneamino]benzamide
CID 137314822
[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]urea
CID 118717925
N-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45108982
N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45109014

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]-4-propoxybenzamide (CID 71698678) is N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1.
What is the InChIKey of N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]-4-propoxybenzamide?
The InChIKey is CBLHVKIQJGAGFA-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-2-9-24-14-6-4-13(5-7-14)17(22)19-18-11-12-3-8-16-15(10-12)20-25-21(16)23/h3-8,10-11H,2,9H2,1H3,(H,19,22)/b18-11+.
What are the key properties of N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]-4-propoxybenzamide?
N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]-4-propoxybenzamide has a molecular weight of 340.34 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 71698678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).