1-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide

C16H29N3O2 — CID 114827861

IUPAC1-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide
SMILESCCOC1CC(N)(C(=O)NC2CN3CCC2CC3)C1(C)C
InChIInChI=1S/C16H29N3O2/c1-4-21-13-9-16(17,15(13,2)3)14(20)18-12-10-19-7-5-11(12)6-8-19/h11-13H,4-10,17H2,1-3H3,(H,18,20)
InChIKeyGPHJMURSZNQYMY-UHFFFAOYSA-N
MW295.43 g/mol
LogP0.73
Rot. Bonds4

About 1-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide

1-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide (PubChem CID 114827861) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide
PubChem CID114827861
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name1-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide
SMILESCCOC1CC(N)(C(=O)NC2CN3CCC2CC3)C1(C)C
InChIInChI=1S/C16H29N3O2/c1-4-21-13-9-16(17,15(13,2)3)14(20)18-12-10-19-7-5-11(12)6-8-19/h11-13H,4-10,17H2,1-3H3,(H,18,20)
InChIKeyGPHJMURSZNQYMY-UHFFFAOYSA-N
XLogP0.73
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide?
The IUPAC name of 1-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide (CID 114827861) is 1-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide?
The canonical SMILES for 1-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide is CCOC1CC(N)(C(=O)NC2CN3CCC2CC3)C1(C)C.
What is the InChIKey of 1-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide?
The InChIKey is GPHJMURSZNQYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-4-21-13-9-16(17,15(13,2)3)14(20)18-12-10-19-7-5-11(12)6-8-19/h11-13H,4-10,17H2,1-3H3,(H,18,20).
What are the key properties of 1-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide?
1-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide has a molecular weight of 295.43 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide is sourced from PubChem (CID 114827861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).