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

C18H18N4O4 — CID 71698679

IUPAC4-butoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
SMILESCCCCOc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1
InChIInChI=1S/C18H18N4O4/c1-2-3-10-25-15-7-5-14(6-8-15)18(23)20-19-12-13-4-9-17-16(11-13)21-26-22(17)24/h4-9,11-12H,2-3,10H2,1H3,(H,20,23)/b19-12+
InChIKeyNNUPNGCGZQQKKF-XDHOZWIPSA-N
MW354.37 g/mol
LogP2.40
Rot. Bonds7

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

4-butoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide (PubChem CID 71698679) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 4-butoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
PubChem CID71698679
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name4-butoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
SMILESCCCCOc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1
InChIInChI=1S/C18H18N4O4/c1-2-3-10-25-15-7-5-14(6-8-15)18(23)20-19-12-13-4-9-17-16(11-13)21-26-22(17)24/h4-9,11-12H,2-3,10H2,1H3,(H,20,23)/b19-12+
InChIKeyNNUPNGCGZQQKKF-XDHOZWIPSA-N
XLogP2.40
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
The IUPAC name of 4-butoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide (CID 71698679) is 4-butoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-butoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
The canonical SMILES for 4-butoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide is CCCCOc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1.
What is the InChIKey of 4-butoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
The InChIKey is NNUPNGCGZQQKKF-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-2-3-10-25-15-7-5-14(6-8-15)18(23)20-19-12-13-4-9-17-16(11-13)21-26-22(17)24/h4-9,11-12H,2-3,10H2,1H3,(H,20,23)/b19-12+.
What are the key properties of 4-butoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
4-butoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide has a molecular weight of 354.37 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 71698679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).