(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine oxide

C19H21NO2 — CID 100995277

IUPAC(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine oxide
SMILESC[N+](C)([O-])CC/C=C1\c2ccccc2COc2ccccc21
InChIInChI=1S/C19H21NO2/c1-20(2,21)13-7-11-17-16-9-4-3-8-15(16)14-22-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
InChIKeyQJCSDPQQGVJGQY-GZTJUZNOSA-N
MW295.38 g/mol
LogP3.97
Rot. Bonds3

About (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine oxide

(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine oxide (PubChem CID 100995277) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine oxide.

Molecular Properties

Compound Name(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine oxide
PubChem CID100995277
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine oxide
SMILESC[N+](C)([O-])CC/C=C1\c2ccccc2COc2ccccc21
InChIInChI=1S/C19H21NO2/c1-20(2,21)13-7-11-17-16-9-4-3-8-15(16)14-22-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
InChIKeyQJCSDPQQGVJGQY-GZTJUZNOSA-N
XLogP3.97
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine oxide?
The IUPAC name of (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine oxide (CID 100995277) is (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine oxide.
What is the SMILES notation for (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine oxide?
The canonical SMILES for (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine oxide is C[N+](C)([O-])CC/C=C1\c2ccccc2COc2ccccc21.
What is the InChIKey of (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine oxide?
The InChIKey is QJCSDPQQGVJGQY-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H21NO2/c1-20(2,21)13-7-11-17-16-9-4-3-8-15(16)14-22-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+.
What are the key properties of (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine oxide?
(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine oxide has a molecular weight of 295.38 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine oxide is sourced from PubChem (CID 100995277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).