1-[2-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]pent-3-en-2-yl]piperazine

C21H33N3 — CID 70025226

IUPAC1-[2-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]pent-3-en-2-yl]piperazine
SMILESCC=C(C(c1ccccc1)N1CCCC1)C(C)(C)N1CCNCC1
InChIInChI=1S/C21H33N3/c1-4-19(21(2,3)24-16-12-22-13-17-24)20(23-14-8-9-15-23)18-10-6-5-7-11-18/h4-7,10-11,20,22H,8-9,12-17H2,1-3H3
InChIKeyWISIGMLZTWBLGK-UHFFFAOYSA-N
MW327.52 g/mol
LogP3.45
Rot. Bonds5

About 1-[2-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]pent-3-en-2-yl]piperazine

1-[2-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]pent-3-en-2-yl]piperazine (PubChem CID 70025226) has the molecular formula C21H33N3 and a molecular weight of 327.52 g/mol. Its IUPAC name is 1-[2-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]pent-3-en-2-yl]piperazine.

Molecular Properties

Compound Name1-[2-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]pent-3-en-2-yl]piperazine
PubChem CID70025226
Molecular FormulaC21H33N3
Molecular Weight327.52 g/mol
Exact Mass327.27
IUPAC Name1-[2-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]pent-3-en-2-yl]piperazine
SMILESCC=C(C(c1ccccc1)N1CCCC1)C(C)(C)N1CCNCC1
InChIInChI=1S/C21H33N3/c1-4-19(21(2,3)24-16-12-22-13-17-24)20(23-14-8-9-15-23)18-10-6-5-7-11-18/h4-7,10-11,20,22H,8-9,12-17H2,1-3H3
InChIKeyWISIGMLZTWBLGK-UHFFFAOYSA-N
XLogP3.45
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]pent-3-en-2-yl]piperazine?
The IUPAC name of 1-[2-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]pent-3-en-2-yl]piperazine (CID 70025226) is 1-[2-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]pent-3-en-2-yl]piperazine.
What is the SMILES notation for 1-[2-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]pent-3-en-2-yl]piperazine?
The canonical SMILES for 1-[2-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]pent-3-en-2-yl]piperazine is CC=C(C(c1ccccc1)N1CCCC1)C(C)(C)N1CCNCC1.
What is the InChIKey of 1-[2-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]pent-3-en-2-yl]piperazine?
The InChIKey is WISIGMLZTWBLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3/c1-4-19(21(2,3)24-16-12-22-13-17-24)20(23-14-8-9-15-23)18-10-6-5-7-11-18/h4-7,10-11,20,22H,8-9,12-17H2,1-3H3.
What are the key properties of 1-[2-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]pent-3-en-2-yl]piperazine?
1-[2-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]pent-3-en-2-yl]piperazine has a molecular weight of 327.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]pent-3-en-2-yl]piperazine is sourced from PubChem (CID 70025226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).