2-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane

C21H29NO — CID 139704858

IUPAC2-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane
SMILESC=CCC(CC=C)C1C(OCc2ccccc2)C2CCN1CC2
InChIInChI=1S/C21H29NO/c1-3-8-18(9-4-2)20-21(19-12-14-22(20)15-13-19)23-16-17-10-6-5-7-11-17/h3-7,10-11,18-21H,1-2,8-9,12-16H2
InChIKeyUEVAMMWIYSTEHX-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.43
Rot. Bonds8

About 2-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane

2-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane (PubChem CID 139704858) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane
PubChem CID139704858
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name2-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane
SMILESC=CCC(CC=C)C1C(OCc2ccccc2)C2CCN1CC2
InChIInChI=1S/C21H29NO/c1-3-8-18(9-4-2)20-21(19-12-14-22(20)15-13-19)23-16-17-10-6-5-7-11-17/h3-7,10-11,18-21H,1-2,8-9,12-16H2
InChIKeyUEVAMMWIYSTEHX-UHFFFAOYSA-N
XLogP4.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19797464
(2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 10835557
(2R,3R)-2-benzhydryl-3-[(4-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67857623
(2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67695442
(2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 10253941
2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 19797422
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
4-phenylmethoxy-1-prop-2-enylpiperidine
CID 57075697
methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate
CID 19797457
(1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 11124483
(1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol
CID 27531776
(1R,2S,3S,4R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxycyclohexane-1,2-diol
CID 11755326

Frequently Asked Questions

What is the IUPAC name of 2-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane (CID 139704858) is 2-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane is C=CCC(CC=C)C1C(OCc2ccccc2)C2CCN1CC2.
What is the InChIKey of 2-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane?
The InChIKey is UEVAMMWIYSTEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-3-8-18(9-4-2)20-21(19-12-14-22(20)15-13-19)23-16-17-10-6-5-7-11-17/h3-7,10-11,18-21H,1-2,8-9,12-16H2.
What are the key properties of 2-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane?
2-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane has a molecular weight of 311.47 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 139704858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).