(NE)-N-[2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethylidene]hydroxylamine

C21H24N2O2 — CID 87686428

IUPAC(NE)-N-[2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethylidene]hydroxylamine
SMILESCN(C)CC/C=C1/c2ccccc2COc2ccc(C/C=N/O)cc21
InChIInChI=1S/C21H24N2O2/c1-23(2)13-5-8-19-18-7-4-3-6-17(18)15-25-21-10-9-16(11-12-22-24)14-20(19)21/h3-4,6-10,12,14,24H,5,11,13,15H2,1-2H3/b19-8-,22-12+
InChIKeyXIXUSRKTDHKPAV-AAUUOIPDSA-N
MW336.44 g/mol
LogP3.96
Rot. Bonds5

About (NE)-N-[2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethylidene]hydroxylamine

(NE)-N-[2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethylidene]hydroxylamine (PubChem CID 87686428) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (NE)-N-[2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethylidene]hydroxylamine
PubChem CID87686428
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(NE)-N-[2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethylidene]hydroxylamine
SMILESCN(C)CC/C=C1/c2ccccc2COc2ccc(C/C=N/O)cc21
InChIInChI=1S/C21H24N2O2/c1-23(2)13-5-8-19-18-7-4-3-6-17(18)15-25-21-10-9-16(11-12-22-24)14-20(19)21/h3-4,6-10,12,14,24H,5,11,13,15H2,1-2H3/b19-8-,22-12+
InChIKeyXIXUSRKTDHKPAV-AAUUOIPDSA-N
XLogP3.96
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (NE)-N-[2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethylidene]hydroxylamine (CID 87686428) is (NE)-N-[2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethylidene]hydroxylamine is CN(C)CC/C=C1/c2ccccc2COc2ccc(C/C=N/O)cc21.
What is the InChIKey of (NE)-N-[2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethylidene]hydroxylamine?
The InChIKey is XIXUSRKTDHKPAV-AAUUOIPDSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-23(2)13-5-8-19-18-7-4-3-6-17(18)15-25-21-10-9-16(11-12-22-24)14-20(19)21/h3-4,6-10,12,14,24H,5,11,13,15H2,1-2H3/b19-8-,22-12+.
What are the key properties of (NE)-N-[2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethylidene]hydroxylamine?
(NE)-N-[2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethylidene]hydroxylamine has a molecular weight of 336.44 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 87686428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).