(E)-1-[(4R)-1-azabicyclo[2.2.1]heptan-3-yl]-N-[3-(3-methoxyphenyl)prop-2-ynoxy]methanimine

C17H20N2O2 — CID 11737691

IUPAC(E)-1-[(4R)-1-azabicyclo[2.2.1]heptan-3-yl]-N-[3-(3-methoxyphenyl)prop-2-ynoxy]methanimine
SMILESCOc1cccc(C#CCO/N=C/C2CN3CC[C@H]2C3)c1
InChIInChI=1S/C17H20N2O2/c1-20-17-6-2-4-14(10-17)5-3-9-21-18-11-16-13-19-8-7-15(16)12-19/h2,4,6,10-11,15-16H,7-9,12-13H2,1H3/b18-11+/t15-,16?/m0/s1
InChIKeyRWFKFYPKMJRMDM-ONZPYNRDSA-N
MW284.36 g/mol
LogP2.00
Rot. Bonds4

About (E)-1-[(4R)-1-azabicyclo[2.2.1]heptan-3-yl]-N-[3-(3-methoxyphenyl)prop-2-ynoxy]methanimine

(E)-1-[(4R)-1-azabicyclo[2.2.1]heptan-3-yl]-N-[3-(3-methoxyphenyl)prop-2-ynoxy]methanimine (PubChem CID 11737691) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (E)-1-[(4R)-1-azabicyclo[2.2.1]heptan-3-yl]-N-[3-(3-methoxyphenyl)prop-2-ynoxy]methanimine.

Molecular Properties

Compound Name(E)-1-[(4R)-1-azabicyclo[2.2.1]heptan-3-yl]-N-[3-(3-methoxyphenyl)prop-2-ynoxy]methanimine
PubChem CID11737691
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(E)-1-[(4R)-1-azabicyclo[2.2.1]heptan-3-yl]-N-[3-(3-methoxyphenyl)prop-2-ynoxy]methanimine
SMILESCOc1cccc(C#CCO/N=C/C2CN3CC[C@H]2C3)c1
InChIInChI=1S/C17H20N2O2/c1-20-17-6-2-4-14(10-17)5-3-9-21-18-11-16-13-19-8-7-15(16)12-19/h2,4,6,10-11,15-16H,7-9,12-13H2,1H3/b18-11+/t15-,16?/m0/s1
InChIKeyRWFKFYPKMJRMDM-ONZPYNRDSA-N
XLogP2.00
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4R)-1-azabicyclo[2.2.1]heptan-3-yl]-N-[3-(3-methoxyphenyl)prop-2-ynoxy]methanimine?
The IUPAC name of (E)-1-[(4R)-1-azabicyclo[2.2.1]heptan-3-yl]-N-[3-(3-methoxyphenyl)prop-2-ynoxy]methanimine (CID 11737691) is (E)-1-[(4R)-1-azabicyclo[2.2.1]heptan-3-yl]-N-[3-(3-methoxyphenyl)prop-2-ynoxy]methanimine.
What is the SMILES notation for (E)-1-[(4R)-1-azabicyclo[2.2.1]heptan-3-yl]-N-[3-(3-methoxyphenyl)prop-2-ynoxy]methanimine?
The canonical SMILES for (E)-1-[(4R)-1-azabicyclo[2.2.1]heptan-3-yl]-N-[3-(3-methoxyphenyl)prop-2-ynoxy]methanimine is COc1cccc(C#CCO/N=C/C2CN3CC[C@H]2C3)c1.
What is the InChIKey of (E)-1-[(4R)-1-azabicyclo[2.2.1]heptan-3-yl]-N-[3-(3-methoxyphenyl)prop-2-ynoxy]methanimine?
The InChIKey is RWFKFYPKMJRMDM-ONZPYNRDSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-20-17-6-2-4-14(10-17)5-3-9-21-18-11-16-13-19-8-7-15(16)12-19/h2,4,6,10-11,15-16H,7-9,12-13H2,1H3/b18-11+/t15-,16?/m0/s1.
What are the key properties of (E)-1-[(4R)-1-azabicyclo[2.2.1]heptan-3-yl]-N-[3-(3-methoxyphenyl)prop-2-ynoxy]methanimine?
(E)-1-[(4R)-1-azabicyclo[2.2.1]heptan-3-yl]-N-[3-(3-methoxyphenyl)prop-2-ynoxy]methanimine has a molecular weight of 284.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4R)-1-azabicyclo[2.2.1]heptan-3-yl]-N-[3-(3-methoxyphenyl)prop-2-ynoxy]methanimine is sourced from PubChem (CID 11737691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).