(2S,5S)-2-butyl-3-methylidene-5-prop-1-en-2-ylpiperazine

C12H22N2 — CID 89328659

IUPAC(2S,5S)-2-butyl-3-methylidene-5-prop-1-en-2-ylpiperazine
SMILESC=C1N[C@@H](C(=C)C)CN[C@H]1CCCC
InChIInChI=1S/C12H22N2/c1-5-6-7-11-10(4)14-12(8-13-11)9(2)3/h11-14H,2,4-8H2,1,3H3/t11-,12+/m0/s1
InChIKeyURECKGNVZSTMDD-NWDGAFQWSA-N
MW194.32 g/mol
LogP2.20
Rot. Bonds4

About (2S,5S)-2-butyl-3-methylidene-5-prop-1-en-2-ylpiperazine

(2S,5S)-2-butyl-3-methylidene-5-prop-1-en-2-ylpiperazine (PubChem CID 89328659) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is (2S,5S)-2-butyl-3-methylidene-5-prop-1-en-2-ylpiperazine.

Molecular Properties

Compound Name(2S,5S)-2-butyl-3-methylidene-5-prop-1-en-2-ylpiperazine
PubChem CID89328659
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name(2S,5S)-2-butyl-3-methylidene-5-prop-1-en-2-ylpiperazine
SMILESC=C1N[C@@H](C(=C)C)CN[C@H]1CCCC
InChIInChI=1S/C12H22N2/c1-5-6-7-11-10(4)14-12(8-13-11)9(2)3/h11-14H,2,4-8H2,1,3H3/t11-,12+/m0/s1
InChIKeyURECKGNVZSTMDD-NWDGAFQWSA-N
XLogP2.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-butyl-3-methylidene-5-prop-1-en-2-ylpiperazine?
The IUPAC name of (2S,5S)-2-butyl-3-methylidene-5-prop-1-en-2-ylpiperazine (CID 89328659) is (2S,5S)-2-butyl-3-methylidene-5-prop-1-en-2-ylpiperazine.
What is the SMILES notation for (2S,5S)-2-butyl-3-methylidene-5-prop-1-en-2-ylpiperazine?
The canonical SMILES for (2S,5S)-2-butyl-3-methylidene-5-prop-1-en-2-ylpiperazine is C=C1N[C@@H](C(=C)C)CN[C@H]1CCCC.
What is the InChIKey of (2S,5S)-2-butyl-3-methylidene-5-prop-1-en-2-ylpiperazine?
The InChIKey is URECKGNVZSTMDD-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H22N2/c1-5-6-7-11-10(4)14-12(8-13-11)9(2)3/h11-14H,2,4-8H2,1,3H3/t11-,12+/m0/s1.
What are the key properties of (2S,5S)-2-butyl-3-methylidene-5-prop-1-en-2-ylpiperazine?
(2S,5S)-2-butyl-3-methylidene-5-prop-1-en-2-ylpiperazine has a molecular weight of 194.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-butyl-3-methylidene-5-prop-1-en-2-ylpiperazine is sourced from PubChem (CID 89328659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).