2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5-methoxypyran-4-one

C14H22N2O3 — CID 120775872

IUPAC2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5-methoxypyran-4-one
SMILESCOc1coc(CN2CCC(N)C(C)(C)C2)cc1=O
InChIInChI=1S/C14H22N2O3/c1-14(2)9-16(5-4-13(14)15)7-10-6-11(17)12(18-3)8-19-10/h6,8,13H,4-5,7,9,15H2,1-3H3
InChIKeyHBZFRHQQNBMXNR-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.21
Rot. Bonds3

About 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5-methoxypyran-4-one

2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5-methoxypyran-4-one (PubChem CID 120775872) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5-methoxypyran-4-one.

Molecular Properties

Compound Name2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5-methoxypyran-4-one
PubChem CID120775872
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5-methoxypyran-4-one
SMILESCOc1coc(CN2CCC(N)C(C)(C)C2)cc1=O
InChIInChI=1S/C14H22N2O3/c1-14(2)9-16(5-4-13(14)15)7-10-6-11(17)12(18-3)8-19-10/h6,8,13H,4-5,7,9,15H2,1-3H3
InChIKeyHBZFRHQQNBMXNR-UHFFFAOYSA-N
XLogP1.21
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride
CID 154907368
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781623
1-[(3,5-dimethoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781581
methyl 5-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylate
CID 120781800
5-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-2-methoxyphenol
CID 120781423
5-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 120781422
5-methoxy-2-[[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methyl]pyran-4-one
CID 172892753
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781571
3,3-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-4-amine;hydrochloride
CID 120781991
1-[(4-methoxy-3,5-dimethylphenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781390
1-[(2-ethyl-4-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120847195
1-[(4,5-dimethoxy-2-phenylphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781947

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5-methoxypyran-4-one?
The IUPAC name of 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5-methoxypyran-4-one (CID 120775872) is 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5-methoxypyran-4-one.
What is the SMILES notation for 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5-methoxypyran-4-one?
The canonical SMILES for 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5-methoxypyran-4-one is COc1coc(CN2CCC(N)C(C)(C)C2)cc1=O.
What is the InChIKey of 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5-methoxypyran-4-one?
The InChIKey is HBZFRHQQNBMXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-14(2)9-16(5-4-13(14)15)7-10-6-11(17)12(18-3)8-19-10/h6,8,13H,4-5,7,9,15H2,1-3H3.
What are the key properties of 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5-methoxypyran-4-one?
2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5-methoxypyran-4-one has a molecular weight of 266.34 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5-methoxypyran-4-one is sourced from PubChem (CID 120775872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).