N-[1-(2,3-difluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxamide

C17H22F2N2O3 — CID 126767564

IUPACN-[1-(2,3-difluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxamide
SMILESCC(NC(=O)N1CCOC2(CCOCC2)C1)c1cccc(F)c1F
InChIInChI=1S/C17H22F2N2O3/c1-12(13-3-2-4-14(18)15(13)19)20-16(22)21-7-10-24-17(11-21)5-8-23-9-6-17/h2-4,12H,5-11H2,1H3,(H,20,22)
InChIKeyMLLUUYBQIDBPSL-UHFFFAOYSA-N
MW340.37 g/mol
LogP2.62
Rot. Bonds2

About N-[1-(2,3-difluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxamide

N-[1-(2,3-difluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxamide (PubChem CID 126767564) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is N-[1-(2,3-difluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-difluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxamide
PubChem CID126767564
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC NameN-[1-(2,3-difluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxamide
SMILESCC(NC(=O)N1CCOC2(CCOCC2)C1)c1cccc(F)c1F
InChIInChI=1S/C17H22F2N2O3/c1-12(13-3-2-4-14(18)15(13)19)20-16(22)21-7-10-24-17(11-21)5-8-23-9-6-17/h2-4,12H,5-11H2,1H3,(H,20,22)
InChIKeyMLLUUYBQIDBPSL-UHFFFAOYSA-N
XLogP2.62
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-difluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of N-[1-(2,3-difluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxamide (CID 126767564) is N-[1-(2,3-difluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for N-[1-(2,3-difluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for N-[1-(2,3-difluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxamide is CC(NC(=O)N1CCOC2(CCOCC2)C1)c1cccc(F)c1F.
What is the InChIKey of N-[1-(2,3-difluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxamide?
The InChIKey is MLLUUYBQIDBPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-12(13-3-2-4-14(18)15(13)19)20-16(22)21-7-10-24-17(11-21)5-8-23-9-6-17/h2-4,12H,5-11H2,1H3,(H,20,22).
What are the key properties of N-[1-(2,3-difluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxamide?
N-[1-(2,3-difluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxamide has a molecular weight of 340.37 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-difluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 126767564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).