1-[3-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one

C11H20N2O2 — CID 135165338

IUPAC1-[3-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C)C(CO)C1
InChIInChI=1S/C11H20N2O2/c1-4-11(15)12-5-6-13(9(2)3)10(7-12)8-14/h4,9-10,14H,1,5-8H2,2-3H3
InChIKeyNCYIYYVOBLDHGD-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.09
Rot. Bonds3

About 1-[3-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one

1-[3-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 135165338) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
PubChem CID135165338
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name1-[3-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C)C(CO)C1
InChIInChI=1S/C11H20N2O2/c1-4-11(15)12-5-6-13(9(2)3)10(7-12)8-14/h4,9-10,14H,1,5-8H2,2-3H3
InChIKeyNCYIYYVOBLDHGD-UHFFFAOYSA-N
XLogP0.09
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.09
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one (CID 135165338) is 1-[3-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(C)C)C(CO)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is NCYIYYVOBLDHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-4-11(15)12-5-6-13(9(2)3)10(7-12)8-14/h4,9-10,14H,1,5-8H2,2-3H3.
What are the key properties of 1-[3-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
1-[3-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 212.29 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135165338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).