1-tert-butylpiperidine;1-(1-tert-butylpiperidin-4-yl)-2-hydroxybutan-1-one

C22H44N2O2 — CID 158487928

IUPAC1-tert-butylpiperidine;1-(1-tert-butylpiperidin-4-yl)-2-hydroxybutan-1-one
SMILESCC(C)(C)N1CCCCC1.CCC(O)C(=O)C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H25NO2.C9H19N/c1-5-11(15)12(16)10-6-8-14(9-7-10)13(2,3)4;1-9(2,3)10-7-5-4-6-8-10/h10-11,15H,5-9H2,1-4H3;4-8H2,1-3H3
InChIKeyHIIHMIDYPYANBM-UHFFFAOYSA-N
MW368.61 g/mol
LogP4.11
Rot. Bonds3

About 1-tert-butylpiperidine;1-(1-tert-butylpiperidin-4-yl)-2-hydroxybutan-1-one

1-tert-butylpiperidine;1-(1-tert-butylpiperidin-4-yl)-2-hydroxybutan-1-one (PubChem CID 158487928) has the molecular formula C22H44N2O2 and a molecular weight of 368.61 g/mol. Its IUPAC name is 1-tert-butylpiperidine;1-(1-tert-butylpiperidin-4-yl)-2-hydroxybutan-1-one.

Molecular Properties

Compound Name1-tert-butylpiperidine;1-(1-tert-butylpiperidin-4-yl)-2-hydroxybutan-1-one
PubChem CID158487928
Molecular FormulaC22H44N2O2
Molecular Weight368.61 g/mol
Exact Mass368.34
IUPAC Name1-tert-butylpiperidine;1-(1-tert-butylpiperidin-4-yl)-2-hydroxybutan-1-one
SMILESCC(C)(C)N1CCCCC1.CCC(O)C(=O)C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H25NO2.C9H19N/c1-5-11(15)12(16)10-6-8-14(9-7-10)13(2,3)4;1-9(2,3)10-7-5-4-6-8-10/h10-11,15H,5-9H2,1-4H3;4-8H2,1-3H3
InChIKeyHIIHMIDYPYANBM-UHFFFAOYSA-N
XLogP4.11
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.61
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-tert-butylpiperidine;1-(1-tert-butylpiperidin-4-yl)-2-hydroxybutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,6-ditert-butyl-1,6-diazacycloundecane
CID 90712737
1-tert-butylazepane;1-tert-butylpiperidine
CID 158450868
1-tert-butylpiperidine;1-tert-butylpyrrolidine;ethane
CID 160950375
2-[(1-tert-butylpiperidin-4-yl)amino]butanoic acid
CID 115353170
6-ethyl-3-methyl-3-pyrrolidin-1-yloctan-4-one
CID 82920402
2,5-dimethyl-5-piperidin-1-ylheptan-4-one
CID 79064976
2-[(1-tert-butylpiperidine-4-carbonyl)amino]acetic acid
CID 59611625
1-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)ethanone;methane
CID 160970317
(3R)-1-tert-butyl-N-methylpyrrolidine-3-carboxamide
CID 129035159
2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one
CID 79444123
(3S)-1-tert-butylpyrrolidine-3-carboxamide
CID 59439118
4-methyl-4-piperidin-1-ylhexan-3-one
CID 79069360

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylpiperidine;1-(1-tert-butylpiperidin-4-yl)-2-hydroxybutan-1-one?
The IUPAC name of 1-tert-butylpiperidine;1-(1-tert-butylpiperidin-4-yl)-2-hydroxybutan-1-one (CID 158487928) is 1-tert-butylpiperidine;1-(1-tert-butylpiperidin-4-yl)-2-hydroxybutan-1-one.
What is the SMILES notation for 1-tert-butylpiperidine;1-(1-tert-butylpiperidin-4-yl)-2-hydroxybutan-1-one?
The canonical SMILES for 1-tert-butylpiperidine;1-(1-tert-butylpiperidin-4-yl)-2-hydroxybutan-1-one is CC(C)(C)N1CCCCC1.CCC(O)C(=O)C1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butylpiperidine;1-(1-tert-butylpiperidin-4-yl)-2-hydroxybutan-1-one?
The InChIKey is HIIHMIDYPYANBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2.C9H19N/c1-5-11(15)12(16)10-6-8-14(9-7-10)13(2,3)4;1-9(2,3)10-7-5-4-6-8-10/h10-11,15H,5-9H2,1-4H3;4-8H2,1-3H3.
What are the key properties of 1-tert-butylpiperidine;1-(1-tert-butylpiperidin-4-yl)-2-hydroxybutan-1-one?
1-tert-butylpiperidine;1-(1-tert-butylpiperidin-4-yl)-2-hydroxybutan-1-one has a molecular weight of 368.61 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylpiperidine;1-(1-tert-butylpiperidin-4-yl)-2-hydroxybutan-1-one is sourced from PubChem (CID 158487928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).