3-(3-amino-5-ethoxy-4-methoxyphenyl)-2-ethyl-2-azabicyclo[2.2.2]octan-5-one

C18H26N2O3 — CID 84612529

IUPAC3-(3-amino-5-ethoxy-4-methoxyphenyl)-2-ethyl-2-azabicyclo[2.2.2]octan-5-one
SMILESCCOc1cc(C2C3CCC(CC3=O)N2CC)cc(N)c1OC
InChIInChI=1S/C18H26N2O3/c1-4-20-12-6-7-13(15(21)10-12)17(20)11-8-14(19)18(22-3)16(9-11)23-5-2/h8-9,12-13,17H,4-7,10,19H2,1-3H3
InChIKeyMPZZAPWTNGOFEN-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.79
Rot. Bonds5

About 3-(3-amino-5-ethoxy-4-methoxyphenyl)-2-ethyl-2-azabicyclo[2.2.2]octan-5-one

3-(3-amino-5-ethoxy-4-methoxyphenyl)-2-ethyl-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 84612529) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-(3-amino-5-ethoxy-4-methoxyphenyl)-2-ethyl-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name3-(3-amino-5-ethoxy-4-methoxyphenyl)-2-ethyl-2-azabicyclo[2.2.2]octan-5-one
PubChem CID84612529
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name3-(3-amino-5-ethoxy-4-methoxyphenyl)-2-ethyl-2-azabicyclo[2.2.2]octan-5-one
SMILESCCOc1cc(C2C3CCC(CC3=O)N2CC)cc(N)c1OC
InChIInChI=1S/C18H26N2O3/c1-4-20-12-6-7-13(15(21)10-12)17(20)11-8-14(19)18(22-3)16(9-11)23-5-2/h8-9,12-13,17H,4-7,10,19H2,1-3H3
InChIKeyMPZZAPWTNGOFEN-UHFFFAOYSA-N
XLogP2.79
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-ethoxy-4-methoxyphenyl)-2-ethyl-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 3-(3-amino-5-ethoxy-4-methoxyphenyl)-2-ethyl-2-azabicyclo[2.2.2]octan-5-one (CID 84612529) is 3-(3-amino-5-ethoxy-4-methoxyphenyl)-2-ethyl-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 3-(3-amino-5-ethoxy-4-methoxyphenyl)-2-ethyl-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 3-(3-amino-5-ethoxy-4-methoxyphenyl)-2-ethyl-2-azabicyclo[2.2.2]octan-5-one is CCOc1cc(C2C3CCC(CC3=O)N2CC)cc(N)c1OC.
What is the InChIKey of 3-(3-amino-5-ethoxy-4-methoxyphenyl)-2-ethyl-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is MPZZAPWTNGOFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-4-20-12-6-7-13(15(21)10-12)17(20)11-8-14(19)18(22-3)16(9-11)23-5-2/h8-9,12-13,17H,4-7,10,19H2,1-3H3.
What are the key properties of 3-(3-amino-5-ethoxy-4-methoxyphenyl)-2-ethyl-2-azabicyclo[2.2.2]octan-5-one?
3-(3-amino-5-ethoxy-4-methoxyphenyl)-2-ethyl-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 318.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-ethoxy-4-methoxyphenyl)-2-ethyl-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 84612529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).