1-[4-tert-butyl-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one

C13H24N2O2 — CID 155794296

IUPAC1-[4-tert-butyl-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)(C)C)CC1COC
InChIInChI=1S/C13H24N2O2/c1-6-12(16)15-8-7-14(13(2,3)4)9-11(15)10-17-5/h6,11H,1,7-10H2,2-5H3
InChIKeyJZFUKXDEEVYWIB-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.13
Rot. Bonds3

About 1-[4-tert-butyl-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one

1-[4-tert-butyl-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 155794296) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-[4-tert-butyl-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-tert-butyl-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID155794296
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name1-[4-tert-butyl-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)(C)C)CC1COC
InChIInChI=1S/C13H24N2O2/c1-6-12(16)15-8-7-14(13(2,3)4)9-11(15)10-17-5/h6,11H,1,7-10H2,2-5H3
InChIKeyJZFUKXDEEVYWIB-UHFFFAOYSA-N
XLogP1.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(Morpholin-4-yl)ethyl]-N-(propan-2-yl)prop-2-enamide
CID 298955
1-(3-Propan-2-ylmorpholin-4-yl)prop-2-en-1-one
CID 14320536
2-methyl-N-(2-morpholin-4-ylethyl)-N-prop-2-enoylprop-2-enamide
CID 18464106
1-[4-(2-Ethenoxyethyl)piperazin-1-yl]-2-methylprop-2-en-1-one
CID 20700068
N-(2-morpholin-4-ylpropyl)prop-2-enamide
CID 53787036
1-(3,3-Dimethylmorpholin-4-yl)prop-2-en-1-one
CID 61430431
1-(4-Tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one
CID 90440165
1-[4-(2-Methoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 117730640
1-[4-(2-Ethoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 117730657
1-[4-(Methoxymethyl)-2,2,6,6-tetramethylpiperazin-1-yl]prop-2-en-1-one
CID 117733543
N-[(4-methylmorpholin-3-yl)methyl]prop-2-enamide
CID 118137434
Methyl 2-(3,3,5,5-tetramethyl-4-prop-2-enoylpiperazin-1-yl)acetate
CID 129141607

Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-tert-butyl-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one (CID 155794296) is 1-[4-tert-butyl-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-tert-butyl-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-tert-butyl-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(C)(C)C)CC1COC.
What is the InChIKey of 1-[4-tert-butyl-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is JZFUKXDEEVYWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-6-12(16)15-8-7-14(13(2,3)4)9-11(15)10-17-5/h6,11H,1,7-10H2,2-5H3.
What are the key properties of 1-[4-tert-butyl-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one?
1-[4-tert-butyl-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 240.35 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155794296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).