1-[(E)-2,4-dimethyl-3-(2-pyrrolidin-1-ylpropan-2-yl)hex-3-en-2-yl]piperidine

C20H38N2 — CID 70026960

IUPAC1-[(E)-2,4-dimethyl-3-(2-pyrrolidin-1-ylpropan-2-yl)hex-3-en-2-yl]piperidine
SMILESCC/C(C)=C(\C(C)(C)N1CCCCC1)C(C)(C)N1CCCC1
InChIInChI=1S/C20H38N2/c1-7-17(2)18(20(5,6)22-15-11-12-16-22)19(3,4)21-13-9-8-10-14-21/h7-16H2,1-6H3/b18-17+
InChIKeyODRJYROUUBBTSX-ISLYRVAYSA-N
MW306.54 g/mol
LogP4.85
Rot. Bonds5

About 1-[(E)-2,4-dimethyl-3-(2-pyrrolidin-1-ylpropan-2-yl)hex-3-en-2-yl]piperidine

1-[(E)-2,4-dimethyl-3-(2-pyrrolidin-1-ylpropan-2-yl)hex-3-en-2-yl]piperidine (PubChem CID 70026960) has the molecular formula C20H38N2 and a molecular weight of 306.54 g/mol. Its IUPAC name is 1-[(E)-2,4-dimethyl-3-(2-pyrrolidin-1-ylpropan-2-yl)hex-3-en-2-yl]piperidine.

Molecular Properties

Compound Name1-[(E)-2,4-dimethyl-3-(2-pyrrolidin-1-ylpropan-2-yl)hex-3-en-2-yl]piperidine
PubChem CID70026960
Molecular FormulaC20H38N2
Molecular Weight306.54 g/mol
Exact Mass306.30
IUPAC Name1-[(E)-2,4-dimethyl-3-(2-pyrrolidin-1-ylpropan-2-yl)hex-3-en-2-yl]piperidine
SMILESCC/C(C)=C(\C(C)(C)N1CCCCC1)C(C)(C)N1CCCC1
InChIInChI=1S/C20H38N2/c1-7-17(2)18(20(5,6)22-15-11-12-16-22)19(3,4)21-13-9-8-10-14-21/h7-16H2,1-6H3/b18-17+
InChIKeyODRJYROUUBBTSX-ISLYRVAYSA-N
XLogP4.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
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 1-[(E)-2,4-dimethyl-3-(2-pyrrolidin-1-ylpropan-2-yl)hex-3-en-2-yl]piperidine?
The IUPAC name of 1-[(E)-2,4-dimethyl-3-(2-pyrrolidin-1-ylpropan-2-yl)hex-3-en-2-yl]piperidine (CID 70026960) is 1-[(E)-2,4-dimethyl-3-(2-pyrrolidin-1-ylpropan-2-yl)hex-3-en-2-yl]piperidine.
What is the SMILES notation for 1-[(E)-2,4-dimethyl-3-(2-pyrrolidin-1-ylpropan-2-yl)hex-3-en-2-yl]piperidine?
The canonical SMILES for 1-[(E)-2,4-dimethyl-3-(2-pyrrolidin-1-ylpropan-2-yl)hex-3-en-2-yl]piperidine is CC/C(C)=C(\C(C)(C)N1CCCCC1)C(C)(C)N1CCCC1.
What is the InChIKey of 1-[(E)-2,4-dimethyl-3-(2-pyrrolidin-1-ylpropan-2-yl)hex-3-en-2-yl]piperidine?
The InChIKey is ODRJYROUUBBTSX-ISLYRVAYSA-N. The full InChI is InChI=1S/C20H38N2/c1-7-17(2)18(20(5,6)22-15-11-12-16-22)19(3,4)21-13-9-8-10-14-21/h7-16H2,1-6H3/b18-17+.
What are the key properties of 1-[(E)-2,4-dimethyl-3-(2-pyrrolidin-1-ylpropan-2-yl)hex-3-en-2-yl]piperidine?
1-[(E)-2,4-dimethyl-3-(2-pyrrolidin-1-ylpropan-2-yl)hex-3-en-2-yl]piperidine has a molecular weight of 306.54 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2,4-dimethyl-3-(2-pyrrolidin-1-ylpropan-2-yl)hex-3-en-2-yl]piperidine is sourced from PubChem (CID 70026960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).