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Demexiptiline

C18H18N2O — CID 28876

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxyethanamine
SMILESCNCCON=c1c2ccccc2ccc2ccccc12
InChIInChI=1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3
InChIKeySEDQWOMFMIJKCU-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.04
Rot. Bonds4

About Demexiptiline

Demexiptiline (PubChem CID 28876) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is N-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxyethanamine.

Molecular Properties

Compound NameDemexiptiline
PubChem CID28876
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC NameN-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxyethanamine
SMILESCNCCON=c1c2ccccc2ccc2ccccc12
InChIInChI=1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3
InChIKeySEDQWOMFMIJKCU-UHFFFAOYSA-N
XLogP3.04
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Noxiptiline
CID 21087
Elronon
CID 21086
5H-Dibenzo(a,d)cyclohepten-5-one O-(2-(methylamino)ethyl)oxime hydrochloride
CID 28875
N-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino)ethanamine
CID 21483811
2-(benzhydrylideneamino)oxy-N-methylethanamine
CID 87200783
5H-Dibenzo(a,d)cyclohepten-5-one, O-(2-(dimethylamino)ethyl)oxime, monohydrochloride
CID 28873

Frequently Asked Questions

What is the IUPAC name of Demexiptiline?
The IUPAC name of Demexiptiline (CID 28876) is N-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxyethanamine.
What is the SMILES notation for Demexiptiline?
The canonical SMILES for Demexiptiline is CNCCON=c1c2ccccc2ccc2ccccc12.
What is the InChIKey of Demexiptiline?
The InChIKey is SEDQWOMFMIJKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3.
What are the key properties of Demexiptiline?
Demexiptiline has a molecular weight of 278.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Demexiptiline is sourced from PubChem (CID 28876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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