1-[3-(2,2-dimethylpropylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one

C17H34N2O2 — CID 83995101

IUPAC1-[3-(2,2-dimethylpropylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CC(CCCO)CC(NCC(C)(C)C)C1
InChIInChI=1S/C17H34N2O2/c1-5-7-16(21)19-11-14(8-6-9-20)10-15(12-19)18-13-17(2,3)4/h14-15,18,20H,5-13H2,1-4H3
InChIKeyXSHBGOQBCNEYDM-UHFFFAOYSA-N
MW298.47 g/mol
LogP2.41
Rot. Bonds7

About 1-[3-(2,2-dimethylpropylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one

1-[3-(2,2-dimethylpropylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one (PubChem CID 83995101) has the molecular formula C17H34N2O2 and a molecular weight of 298.47 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylpropylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(2,2-dimethylpropylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one
PubChem CID83995101
Molecular FormulaC17H34N2O2
Molecular Weight298.47 g/mol
Exact Mass298.26
IUPAC Name1-[3-(2,2-dimethylpropylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CC(CCCO)CC(NCC(C)(C)C)C1
InChIInChI=1S/C17H34N2O2/c1-5-7-16(21)19-11-14(8-6-9-20)10-15(12-19)18-13-17(2,3)4/h14-15,18,20H,5-13H2,1-4H3
InChIKeyXSHBGOQBCNEYDM-UHFFFAOYSA-N
XLogP2.41
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(3-hydroxypropyl)-5-(2-methylpropylamino)piperidin-1-yl]butan-1-one
CID 83994409
N-[1-butanoyl-5-(3-hydroxypropyl)piperidin-3-yl]-2-methylpropanamide
CID 112542725
1-[3-(benzylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one
CID 83993717
1-[3-butyl-5-(methylamino)piperidin-1-yl]butan-1-one
CID 83989768
2-[3-(2,2-dimethylpropylamino)-5-(3-hydroxypropyl)piperidin-1-yl]acetic acid
CID 83995392
1-[3-(2,2-dimethylpropylamino)-5-(2-hydroxyethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 83995107
1-[3-(cyclopropylamino)-5-propylpiperidin-1-yl]butan-1-one
CID 112541312
3-[1-acetyl-5-(2,2-dimethylpropylamino)piperidin-3-yl]propanoic acid
CID 83995064
3-[1-(cyclobutylmethyl)-5-(2,2-dimethylpropylamino)piperidin-3-yl]propan-1-ol
CID 83995351
1-[3-butyl-5-(cyclohexylamino)piperidin-1-yl]butan-1-one
CID 83999243
3-[5-(2,2-dimethylpropylamino)-1-(2-methylcyclobutyl)piperidin-3-yl]propan-1-ol
CID 83995289
1-[3-(cyclopentylamino)-5-(3-hydroxypropyl)piperidin-1-yl]propan-1-one
CID 83999929

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethylpropylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[3-(2,2-dimethylpropylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one (CID 83995101) is 1-[3-(2,2-dimethylpropylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-(2,2-dimethylpropylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-(2,2-dimethylpropylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one is CCCC(=O)N1CC(CCCO)CC(NCC(C)(C)C)C1.
What is the InChIKey of 1-[3-(2,2-dimethylpropylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one?
The InChIKey is XSHBGOQBCNEYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O2/c1-5-7-16(21)19-11-14(8-6-9-20)10-15(12-19)18-13-17(2,3)4/h14-15,18,20H,5-13H2,1-4H3.
What are the key properties of 1-[3-(2,2-dimethylpropylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one?
1-[3-(2,2-dimethylpropylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one has a molecular weight of 298.47 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethylpropylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 83995101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).