1-(4-tert-butylpiperidin-1-yl)but-2-yn-1-one;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one

C25H42N2O2 — CID 160831209

IUPAC1-(4-tert-butylpiperidin-1-yl)but-2-yn-1-one;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(C)(C)C)CC1.CC#CC(=O)N1CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H21NO.C12H21NO/c1-5-6-12(15)14-9-7-11(8-10-14)13(2,3)4;1-5-11(14)13-8-6-10(7-9-13)12(2,3)4/h11H,7-10H2,1-4H3;5,10H,1,6-9H2,2-4H3
InChIKeySGVAYYGUEMZMSF-UHFFFAOYSA-N
MW402.62 g/mol
LogP4.75
Rot. Bonds1

About 1-(4-tert-butylpiperidin-1-yl)but-2-yn-1-one;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one

1-(4-tert-butylpiperidin-1-yl)but-2-yn-1-one;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 160831209) has the molecular formula C25H42N2O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is 1-(4-tert-butylpiperidin-1-yl)but-2-yn-1-one;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-tert-butylpiperidin-1-yl)but-2-yn-1-one;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one
PubChem CID160831209
Molecular FormulaC25H42N2O2
Molecular Weight402.62 g/mol
Exact Mass402.32
IUPAC Name1-(4-tert-butylpiperidin-1-yl)but-2-yn-1-one;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(C)(C)C)CC1.CC#CC(=O)N1CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H21NO.C12H21NO/c1-5-6-12(15)14-9-7-11(8-10-14)13(2,3)4;1-5-11(14)13-8-6-10(7-9-13)12(2,3)4/h11H,7-10H2,1-4H3;5,10H,1,6-9H2,2-4H3
InChIKeySGVAYYGUEMZMSF-UHFFFAOYSA-N
XLogP4.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-Ethyl-3,3-difluoropiperidin-1-yl)prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 178013319
1-[4-(1-Prop-2-enoylpiperidin-4-yl)piperidin-1-yl]prop-2-en-1-one
CID 23396045
1-(4-Tert-butylpiperidin-1-yl)prop-2-en-1-one
CID 62091794
Ethane;1-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one;1-(2-methyl-7-azaspiro[3.5]nonan-7-yl)but-2-yn-1-one
CID 144571719
(E)-4-(dimethylamino)-1-(4-propan-2-ylpiperidin-1-yl)but-2-en-1-one;1-(4-propan-2-ylpiperidin-1-yl)but-2-yn-1-one
CID 144886099
1-[4,4-Di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 153510565
1-(4-Ethyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 154954435
1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one;1-[(3R)-3-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-propan-2-ylpiperidin-1-yl]prop-2-en-1-one
CID 160454317
2-(4-Tert-butylpiperidin-1-yl)acetamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane
CID 162012635
1-(4-Tert-butylpiperidin-1-yl)prop-2-en-1-one;methane
CID 162151109
1-(3-Fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one;1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 176981793
1-(3,3,4-Trimethylpiperidin-1-yl)prop-2-en-1-one
CID 136572450

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylpiperidin-1-yl)but-2-yn-1-one;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-tert-butylpiperidin-1-yl)but-2-yn-1-one;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one (CID 160831209) is 1-(4-tert-butylpiperidin-1-yl)but-2-yn-1-one;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-tert-butylpiperidin-1-yl)but-2-yn-1-one;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-tert-butylpiperidin-1-yl)but-2-yn-1-one;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCC(C(C)(C)C)CC1.CC#CC(=O)N1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-(4-tert-butylpiperidin-1-yl)but-2-yn-1-one;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is SGVAYYGUEMZMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO.C12H21NO/c1-5-6-12(15)14-9-7-11(8-10-14)13(2,3)4;1-5-11(14)13-8-6-10(7-9-13)12(2,3)4/h11H,7-10H2,1-4H3;5,10H,1,6-9H2,2-4H3.
What are the key properties of 1-(4-tert-butylpiperidin-1-yl)but-2-yn-1-one;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one?
1-(4-tert-butylpiperidin-1-yl)but-2-yn-1-one;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 402.62 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylpiperidin-1-yl)but-2-yn-1-one;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 160831209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).