(E)-N-methyl-N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]-3-phenylprop-2-en-1-amine

C17H17N3O2 — CID 46703167

IUPAC(E)-N-methyl-N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]-3-phenylprop-2-en-1-amine
SMILESCN(C/C=C/c1ccccc1)Cc1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C17H17N3O2/c1-19(11-5-8-14-6-3-2-4-7-14)13-15-9-10-16-17(12-15)20(21)22-18-16/h2-10,12H,11,13H2,1H3/b8-5+
InChIKeyFNCIXBHIFCAYCF-VMPITWQZSA-N
MW295.34 g/mol
LogP2.61
Rot. Bonds5

About (E)-N-methyl-N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]-3-phenylprop-2-en-1-amine

(E)-N-methyl-N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]-3-phenylprop-2-en-1-amine (PubChem CID 46703167) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is (E)-N-methyl-N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]-3-phenylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-methyl-N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]-3-phenylprop-2-en-1-amine
PubChem CID46703167
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name(E)-N-methyl-N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]-3-phenylprop-2-en-1-amine
SMILESCN(C/C=C/c1ccccc1)Cc1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C17H17N3O2/c1-19(11-5-8-14-6-3-2-4-7-14)13-15-9-10-16-17(12-15)20(21)22-18-16/h2-10,12H,11,13H2,1H3/b8-5+
InChIKeyFNCIXBHIFCAYCF-VMPITWQZSA-N
XLogP2.61
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]-3-phenylprop-2-en-1-amine?
The IUPAC name of (E)-N-methyl-N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]-3-phenylprop-2-en-1-amine (CID 46703167) is (E)-N-methyl-N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]-3-phenylprop-2-en-1-amine.
What is the SMILES notation for (E)-N-methyl-N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]-3-phenylprop-2-en-1-amine?
The canonical SMILES for (E)-N-methyl-N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]-3-phenylprop-2-en-1-amine is CN(C/C=C/c1ccccc1)Cc1ccc2no[n+]([O-])c2c1.
What is the InChIKey of (E)-N-methyl-N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]-3-phenylprop-2-en-1-amine?
The InChIKey is FNCIXBHIFCAYCF-VMPITWQZSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-19(11-5-8-14-6-3-2-4-7-14)13-15-9-10-16-17(12-15)20(21)22-18-16/h2-10,12H,11,13H2,1H3/b8-5+.
What are the key properties of (E)-N-methyl-N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]-3-phenylprop-2-en-1-amine?
(E)-N-methyl-N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]-3-phenylprop-2-en-1-amine has a molecular weight of 295.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]-3-phenylprop-2-en-1-amine is sourced from PubChem (CID 46703167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).