(7-ethyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-prop-2-enoxyphenyl)methanone

C18H24N2O3 — CID 131687861

IUPAC(7-ethyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CC3CN(CC)CC(C2)O3)cc1
InChIInChI=1S/C18H24N2O3/c1-3-9-22-15-7-5-14(6-8-15)18(21)20-12-16-10-19(4-2)11-17(13-20)23-16/h3,5-8,16-17H,1,4,9-13H2,2H3
InChIKeyYYZDDBRJNDTIEB-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.80
Rot. Bonds5

About (7-ethyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-prop-2-enoxyphenyl)methanone

(7-ethyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-prop-2-enoxyphenyl)methanone (PubChem CID 131687861) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (7-ethyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name(7-ethyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-prop-2-enoxyphenyl)methanone
PubChem CID131687861
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(7-ethyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CC3CN(CC)CC(C2)O3)cc1
InChIInChI=1S/C18H24N2O3/c1-3-9-22-15-7-5-14(6-8-15)18(21)20-12-16-10-19(4-2)11-17(13-20)23-16/h3,5-8,16-17H,1,4,9-13H2,2H3
InChIKeyYYZDDBRJNDTIEB-UHFFFAOYSA-N
XLogP1.80
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylpiperazin-1-yl)-(4-prop-2-enoxyphenyl)methanone
CID 2995586
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 120746295
(2,6-dimethylmorpholin-4-yl)-[4-(2-methylprop-2-enoxy)phenyl]methanone
CID 6472543
(2,6-dimethylmorpholin-4-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993576
[4-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119546206
(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-prop-2-enoxyphenyl)methanone
CID 103727180
[3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119398196
[3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119596081
(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone
CID 51065339
(2-methoxy-7-azaspiro[3.5]nonan-7-yl)-(4-prop-2-enoxyphenyl)methanone
CID 131690314
1-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethane-1,2-dione
CID 129074944
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 55644401

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-prop-2-enoxyphenyl)methanone?
The IUPAC name of (7-ethyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-prop-2-enoxyphenyl)methanone (CID 131687861) is (7-ethyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for (7-ethyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-prop-2-enoxyphenyl)methanone?
The canonical SMILES for (7-ethyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-prop-2-enoxyphenyl)methanone is C=CCOc1ccc(C(=O)N2CC3CN(CC)CC(C2)O3)cc1.
What is the InChIKey of (7-ethyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-prop-2-enoxyphenyl)methanone?
The InChIKey is YYZDDBRJNDTIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-3-9-22-15-7-5-14(6-8-15)18(21)20-12-16-10-19(4-2)11-17(13-20)23-16/h3,5-8,16-17H,1,4,9-13H2,2H3.
What are the key properties of (7-ethyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-prop-2-enoxyphenyl)methanone?
(7-ethyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-prop-2-enoxyphenyl)methanone has a molecular weight of 316.40 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 131687861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).