1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one

C10H18N2O2 — CID 135165332

IUPAC1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C)C(O)C1
InChIInChI=1S/C10H18N2O2/c1-4-9(13)11-5-6-12(8(2)3)10(14)7-11/h4,8,10,14H,1,5-7H2,2-3H3
InChIKeyBQBBEDQQTRJDTP-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.04
Rot. Bonds2

About 1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one

1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 135165332) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID135165332
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C)C(O)C1
InChIInChI=1S/C10H18N2O2/c1-4-9(13)11-5-6-12(8(2)3)10(14)7-11/h4,8,10,14H,1,5-7H2,2-3H3
InChIKeyBQBBEDQQTRJDTP-UHFFFAOYSA-N
XLogP0.04
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.04
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-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 135165332) is 1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCN(C(C)C)C(O)C1.
What is the InChIKey of 1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is BQBBEDQQTRJDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-4-9(13)11-5-6-12(8(2)3)10(14)7-11/h4,8,10,14H,1,5-7H2,2-3H3.
What are the key properties of 1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 198.27 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 135165332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).