(1E)-3-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-2-(3-fluorophenyl)ethenyl]-1-N-methylbuta-1,3-diene-1,3-diamine

C20H26FN3 — CID 129083414

IUPAC(1E)-3-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-2-(3-fluorophenyl)ethenyl]-1-N-methylbuta-1,3-diene-1,3-diamine
SMILESC=C(NC1CN2CCC1CC2)C(/C=C\c1cccc(F)c1)=C/NC
InChIInChI=1S/C20H26FN3/c1-15(23-20-14-24-10-8-17(20)9-11-24)18(13-22-2)7-6-16-4-3-5-19(21)12-16/h3-7,12-13,17,20,22-23H,1,8-11,14H2,2H3/b7-6-,18-13+
InChIKeyAEXXOVFSAJKOGQ-OAQRBTKNSA-N
MW327.45 g/mol
LogP3.14
Rot. Bonds6

About (1E)-3-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-2-(3-fluorophenyl)ethenyl]-1-N-methylbuta-1,3-diene-1,3-diamine

(1E)-3-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-2-(3-fluorophenyl)ethenyl]-1-N-methylbuta-1,3-diene-1,3-diamine (PubChem CID 129083414) has the molecular formula C20H26FN3 and a molecular weight of 327.45 g/mol. Its IUPAC name is (1E)-3-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-2-(3-fluorophenyl)ethenyl]-1-N-methylbuta-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name(1E)-3-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-2-(3-fluorophenyl)ethenyl]-1-N-methylbuta-1,3-diene-1,3-diamine
PubChem CID129083414
Molecular FormulaC20H26FN3
Molecular Weight327.45 g/mol
Exact Mass327.21
IUPAC Name(1E)-3-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-2-(3-fluorophenyl)ethenyl]-1-N-methylbuta-1,3-diene-1,3-diamine
SMILESC=C(NC1CN2CCC1CC2)C(/C=C\c1cccc(F)c1)=C/NC
InChIInChI=1S/C20H26FN3/c1-15(23-20-14-24-10-8-17(20)9-11-24)18(13-22-2)7-6-16-4-3-5-19(21)12-16/h3-7,12-13,17,20,22-23H,1,8-11,14H2,2H3/b7-6-,18-13+
InChIKeyAEXXOVFSAJKOGQ-OAQRBTKNSA-N
XLogP3.14
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-3-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-2-(3-fluorophenyl)ethenyl]-1-N-methylbuta-1,3-diene-1,3-diamine?
The IUPAC name of (1E)-3-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-2-(3-fluorophenyl)ethenyl]-1-N-methylbuta-1,3-diene-1,3-diamine (CID 129083414) is (1E)-3-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-2-(3-fluorophenyl)ethenyl]-1-N-methylbuta-1,3-diene-1,3-diamine.
What is the SMILES notation for (1E)-3-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-2-(3-fluorophenyl)ethenyl]-1-N-methylbuta-1,3-diene-1,3-diamine?
The canonical SMILES for (1E)-3-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-2-(3-fluorophenyl)ethenyl]-1-N-methylbuta-1,3-diene-1,3-diamine is C=C(NC1CN2CCC1CC2)C(/C=C\c1cccc(F)c1)=C/NC.
What is the InChIKey of (1E)-3-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-2-(3-fluorophenyl)ethenyl]-1-N-methylbuta-1,3-diene-1,3-diamine?
The InChIKey is AEXXOVFSAJKOGQ-OAQRBTKNSA-N. The full InChI is InChI=1S/C20H26FN3/c1-15(23-20-14-24-10-8-17(20)9-11-24)18(13-22-2)7-6-16-4-3-5-19(21)12-16/h3-7,12-13,17,20,22-23H,1,8-11,14H2,2H3/b7-6-,18-13+.
What are the key properties of (1E)-3-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-2-(3-fluorophenyl)ethenyl]-1-N-methylbuta-1,3-diene-1,3-diamine?
(1E)-3-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-2-(3-fluorophenyl)ethenyl]-1-N-methylbuta-1,3-diene-1,3-diamine has a molecular weight of 327.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-2-(3-fluorophenyl)ethenyl]-1-N-methylbuta-1,3-diene-1,3-diamine is sourced from PubChem (CID 129083414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).