2-(4-tert-butylpiperidin-1-yl)acetamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane

C25H51N3O2 — CID 162012635

IUPAC2-(4-tert-butylpiperidin-1-yl)acetamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane
SMILESC.C.C=CC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCN(CC(N)=O)CC1
InChIInChI=1S/C12H21NO.C11H22N2O.2CH4/c1-5-11(14)13-8-6-10(7-9-13)12(2,3)4;1-11(2,3)9-4-6-13(7-5-9)8-10(12)14;;/h5,10H,1,6-9H2,2-4H3;9H,4-8H2,1-3H3,(H2,12,14);2*1H4
InChIKeyYTRFRCUDUSXXAX-UHFFFAOYSA-N
MW425.70 g/mol
LogP4.96
Rot. Bonds3

About 2-(4-tert-butylpiperidin-1-yl)acetamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane

2-(4-tert-butylpiperidin-1-yl)acetamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane (PubChem CID 162012635) has the molecular formula C25H51N3O2 and a molecular weight of 425.70 g/mol. Its IUPAC name is 2-(4-tert-butylpiperidin-1-yl)acetamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane.

Molecular Properties

Compound Name2-(4-tert-butylpiperidin-1-yl)acetamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane
PubChem CID162012635
Molecular FormulaC25H51N3O2
Molecular Weight425.70 g/mol
Exact Mass425.40
IUPAC Name2-(4-tert-butylpiperidin-1-yl)acetamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane
SMILESC.C.C=CC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCN(CC(N)=O)CC1
InChIInChI=1S/C12H21NO.C11H22N2O.2CH4/c1-5-11(14)13-8-6-10(7-9-13)12(2,3)4;1-11(2,3)9-4-6-13(7-5-9)8-10(12)14;;/h5,10H,1,6-9H2,2-4H3;9H,4-8H2,1-3H3,(H2,12,14);2*1H4
InChIKeyYTRFRCUDUSXXAX-UHFFFAOYSA-N
XLogP4.96
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.70
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Tert-butylpiperidin-1-yl)but-2-yn-1-one;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one
CID 160831209
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-9-prop-2-enoyl-2,9-diazaspiro[5.5]undecane-2-carboxamide
CID 162762912
N-[(2S)-1-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]prop-2-enamide
CID 169914593
N-Ethyl-N-[2-(4-methyl-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]prop-2-enamide
CID 145906330

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpiperidin-1-yl)acetamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane?
The IUPAC name of 2-(4-tert-butylpiperidin-1-yl)acetamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane (CID 162012635) is 2-(4-tert-butylpiperidin-1-yl)acetamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane.
What is the SMILES notation for 2-(4-tert-butylpiperidin-1-yl)acetamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane?
The canonical SMILES for 2-(4-tert-butylpiperidin-1-yl)acetamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane is C.C.C=CC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCN(CC(N)=O)CC1.
What is the InChIKey of 2-(4-tert-butylpiperidin-1-yl)acetamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane?
The InChIKey is YTRFRCUDUSXXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO.C11H22N2O.2CH4/c1-5-11(14)13-8-6-10(7-9-13)12(2,3)4;1-11(2,3)9-4-6-13(7-5-9)8-10(12)14;;/h5,10H,1,6-9H2,2-4H3;9H,4-8H2,1-3H3,(H2,12,14);2*1H4.
What are the key properties of 2-(4-tert-butylpiperidin-1-yl)acetamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane?
2-(4-tert-butylpiperidin-1-yl)acetamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane has a molecular weight of 425.70 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpiperidin-1-yl)acetamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane is sourced from PubChem (CID 162012635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).