4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one

C12H22N2O — CID 158051132

IUPAC4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one
SMILESC=C1C(=O)N(C(C)C)CCN1CCCC
InChIInChI=1S/C12H22N2O/c1-5-6-7-13-8-9-14(10(2)3)12(15)11(13)4/h10H,4-9H2,1-3H3
InChIKeyYEZICCMAKQJNIE-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.85
Rot. Bonds4

About 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one

4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one (PubChem CID 158051132) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one
PubChem CID158051132
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one
SMILESC=C1C(=O)N(C(C)C)CCN1CCCC
InChIInChI=1S/C12H22N2O/c1-5-6-7-13-8-9-14(10(2)3)12(15)11(13)4/h10H,4-9H2,1-3H3
InChIKeyYEZICCMAKQJNIE-UHFFFAOYSA-N
XLogP1.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one?
The IUPAC name of 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one (CID 158051132) is 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one?
The canonical SMILES for 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one is C=C1C(=O)N(C(C)C)CCN1CCCC.
What is the InChIKey of 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one?
The InChIKey is YEZICCMAKQJNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-5-6-7-13-8-9-14(10(2)3)12(15)11(13)4/h10H,4-9H2,1-3H3.
What are the key properties of 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one?
4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one has a molecular weight of 210.32 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-methylidene-1-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 158051132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).