3-ethylheptan-2-one;3-methyl-3-azaspiro[5.5]undecane-9-carboxamide

C21H40N2O2 — CID 177358618

IUPAC3-ethylheptan-2-one;3-methyl-3-azaspiro[5.5]undecane-9-carboxamide
SMILESCCCCC(CC)C(C)=O.CN1CCC2(CCC(C(N)=O)CC2)CC1
InChIInChI=1S/C12H22N2O.C9H18O/c1-14-8-6-12(7-9-14)4-2-10(3-5-12)11(13)15;1-4-6-7-9(5-2)8(3)10/h10H,2-9H2,1H3,(H2,13,15);9H,4-7H2,1-3H3
InChIKeyNDWKEUVCHOBNJU-UHFFFAOYSA-N
MW352.56 g/mol
LogP4.17
Rot. Bonds6

About 3-ethylheptan-2-one;3-methyl-3-azaspiro[5.5]undecane-9-carboxamide

3-ethylheptan-2-one;3-methyl-3-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 177358618) has the molecular formula C21H40N2O2 and a molecular weight of 352.56 g/mol. Its IUPAC name is 3-ethylheptan-2-one;3-methyl-3-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound Name3-ethylheptan-2-one;3-methyl-3-azaspiro[5.5]undecane-9-carboxamide
PubChem CID177358618
Molecular FormulaC21H40N2O2
Molecular Weight352.56 g/mol
Exact Mass352.31
IUPAC Name3-ethylheptan-2-one;3-methyl-3-azaspiro[5.5]undecane-9-carboxamide
SMILESCCCCC(CC)C(C)=O.CN1CCC2(CCC(C(N)=O)CC2)CC1
InChIInChI=1S/C12H22N2O.C9H18O/c1-14-8-6-12(7-9-14)4-2-10(3-5-12)11(13)15;1-4-6-7-9(5-2)8(3)10/h10H,2-9H2,1H3,(H2,13,15);9H,4-7H2,1-3H3
InChIKeyNDWKEUVCHOBNJU-UHFFFAOYSA-N
XLogP4.17
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethylheptan-2-one;3-methyl-3-azaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of 3-ethylheptan-2-one;3-methyl-3-azaspiro[5.5]undecane-9-carboxamide (CID 177358618) is 3-ethylheptan-2-one;3-methyl-3-azaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for 3-ethylheptan-2-one;3-methyl-3-azaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for 3-ethylheptan-2-one;3-methyl-3-azaspiro[5.5]undecane-9-carboxamide is CCCCC(CC)C(C)=O.CN1CCC2(CCC(C(N)=O)CC2)CC1.
What is the InChIKey of 3-ethylheptan-2-one;3-methyl-3-azaspiro[5.5]undecane-9-carboxamide?
The InChIKey is NDWKEUVCHOBNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O.C9H18O/c1-14-8-6-12(7-9-14)4-2-10(3-5-12)11(13)15;1-4-6-7-9(5-2)8(3)10/h10H,2-9H2,1H3,(H2,13,15);9H,4-7H2,1-3H3.
What are the key properties of 3-ethylheptan-2-one;3-methyl-3-azaspiro[5.5]undecane-9-carboxamide?
3-ethylheptan-2-one;3-methyl-3-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 352.56 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylheptan-2-one;3-methyl-3-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 177358618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).