3,3-dimethyl-1-piperidin-1-ylbutan-1-one;methane;N,N,3,3-tetramethylbutanamide

C21H46N2O2 — CID 167604312

IUPAC3,3-dimethyl-1-piperidin-1-ylbutan-1-one;methane;N,N,3,3-tetramethylbutanamide
SMILESC.C.CC(C)(C)CC(=O)N1CCCCC1.CN(C)C(=O)CC(C)(C)C
InChIInChI=1S/C11H21NO.C8H17NO.2CH4/c1-11(2,3)9-10(13)12-7-5-4-6-8-12;1-8(2,3)6-7(10)9(4)5;;/h4-9H2,1-3H3;6H2,1-5H3;2*1H4
InChIKeyKECGENPWWGMALT-UHFFFAOYSA-N
MW358.61 g/mol
LogP5.22
Rot. Bonds2

About 3,3-dimethyl-1-piperidin-1-ylbutan-1-one;methane;N,N,3,3-tetramethylbutanamide

3,3-dimethyl-1-piperidin-1-ylbutan-1-one;methane;N,N,3,3-tetramethylbutanamide (PubChem CID 167604312) has the molecular formula C21H46N2O2 and a molecular weight of 358.61 g/mol. Its IUPAC name is 3,3-dimethyl-1-piperidin-1-ylbutan-1-one;methane;N,N,3,3-tetramethylbutanamide.

Molecular Properties

Compound Name3,3-dimethyl-1-piperidin-1-ylbutan-1-one;methane;N,N,3,3-tetramethylbutanamide
PubChem CID167604312
Molecular FormulaC21H46N2O2
Molecular Weight358.61 g/mol
Exact Mass358.36
IUPAC Name3,3-dimethyl-1-piperidin-1-ylbutan-1-one;methane;N,N,3,3-tetramethylbutanamide
SMILESC.C.CC(C)(C)CC(=O)N1CCCCC1.CN(C)C(=O)CC(C)(C)C
InChIInChI=1S/C11H21NO.C8H17NO.2CH4/c1-11(2,3)9-10(13)12-7-5-4-6-8-12;1-8(2,3)6-7(10)9(4)5;;/h4-9H2,1-3H3;6H2,1-5H3;2*1H4
InChIKeyKECGENPWWGMALT-UHFFFAOYSA-N
XLogP5.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-piperidin-1-ylbutan-1-one;methane;N,N,3,3-tetramethylbutanamide?
The IUPAC name of 3,3-dimethyl-1-piperidin-1-ylbutan-1-one;methane;N,N,3,3-tetramethylbutanamide (CID 167604312) is 3,3-dimethyl-1-piperidin-1-ylbutan-1-one;methane;N,N,3,3-tetramethylbutanamide.
What is the SMILES notation for 3,3-dimethyl-1-piperidin-1-ylbutan-1-one;methane;N,N,3,3-tetramethylbutanamide?
The canonical SMILES for 3,3-dimethyl-1-piperidin-1-ylbutan-1-one;methane;N,N,3,3-tetramethylbutanamide is C.C.CC(C)(C)CC(=O)N1CCCCC1.CN(C)C(=O)CC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-piperidin-1-ylbutan-1-one;methane;N,N,3,3-tetramethylbutanamide?
The InChIKey is KECGENPWWGMALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO.C8H17NO.2CH4/c1-11(2,3)9-10(13)12-7-5-4-6-8-12;1-8(2,3)6-7(10)9(4)5;;/h4-9H2,1-3H3;6H2,1-5H3;2*1H4.
What are the key properties of 3,3-dimethyl-1-piperidin-1-ylbutan-1-one;methane;N,N,3,3-tetramethylbutanamide?
3,3-dimethyl-1-piperidin-1-ylbutan-1-one;methane;N,N,3,3-tetramethylbutanamide has a molecular weight of 358.61 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-piperidin-1-ylbutan-1-one;methane;N,N,3,3-tetramethylbutanamide is sourced from PubChem (CID 167604312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).