N-(3-ethoxypropyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-amine

C18H23N3O — CID 15048547

IUPACN-(3-ethoxypropyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-amine
SMILESCCOCCCNc1ncnc2c1CCCc1ccccc1-2
InChIInChI=1S/C18H23N3O/c1-2-22-12-6-11-19-18-16-10-5-8-14-7-3-4-9-15(14)17(16)20-13-21-18/h3-4,7,9,13H,2,5-6,8,10-12H2,1H3,(H,19,20,21)
InChIKeyZDWFNEHEVFPDRT-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.47
Rot. Bonds6

About N-(3-ethoxypropyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-amine

N-(3-ethoxypropyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-amine (PubChem CID 15048547) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-amine.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-amine
PubChem CID15048547
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC NameN-(3-ethoxypropyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-amine
SMILESCCOCCCNc1ncnc2c1CCCc1ccccc1-2
InChIInChI=1S/C18H23N3O/c1-2-22-12-6-11-19-18-16-10-5-8-14-7-3-4-9-15(14)17(16)20-13-21-18/h3-4,7,9,13H,2,5-6,8,10-12H2,1H3,(H,19,20,21)
InChIKeyZDWFNEHEVFPDRT-UHFFFAOYSA-N
XLogP3.47
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-amine?
The IUPAC name of N-(3-ethoxypropyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-amine (CID 15048547) is N-(3-ethoxypropyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-amine.
What is the SMILES notation for N-(3-ethoxypropyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-amine?
The canonical SMILES for N-(3-ethoxypropyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-amine is CCOCCCNc1ncnc2c1CCCc1ccccc1-2.
What is the InChIKey of N-(3-ethoxypropyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-amine?
The InChIKey is ZDWFNEHEVFPDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-2-22-12-6-11-19-18-16-10-5-8-14-7-3-4-9-15(14)17(16)20-13-21-18/h3-4,7,9,13H,2,5-6,8,10-12H2,1H3,(H,19,20,21).
What are the key properties of N-(3-ethoxypropyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-amine?
N-(3-ethoxypropyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-amine has a molecular weight of 297.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-amine is sourced from PubChem (CID 15048547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).