1-(4-cyclopentylpiperazin-4-ium-1-yl)prop-2-en-1-one

C12H21N2O+ — CID 102365386

IUPAC1-(4-cyclopentylpiperazin-4-ium-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC[NH+](C2CCCC2)CC1
InChIInChI=1S/C12H20N2O/c1-2-12(15)14-9-7-13(8-10-14)11-5-3-4-6-11/h2,11H,1,3-10H2/p+1
InChIKeyZRQKXRHUKNJZGD-UHFFFAOYSA-O
MW209.31 g/mol
LogP-0.16
Rot. Bonds2

About 1-(4-cyclopentylpiperazin-4-ium-1-yl)prop-2-en-1-one

1-(4-cyclopentylpiperazin-4-ium-1-yl)prop-2-en-1-one (PubChem CID 102365386) has the molecular formula C12H21N2O+ and a molecular weight of 209.31 g/mol. Its IUPAC name is 1-(4-cyclopentylpiperazin-4-ium-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-cyclopentylpiperazin-4-ium-1-yl)prop-2-en-1-one
PubChem CID102365386
Molecular FormulaC12H21N2O+
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name1-(4-cyclopentylpiperazin-4-ium-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC[NH+](C2CCCC2)CC1
InChIInChI=1S/C12H20N2O/c1-2-12(15)14-9-7-13(8-10-14)11-5-3-4-6-11/h2,11H,1,3-10H2/p+1
InChIKeyZRQKXRHUKNJZGD-UHFFFAOYSA-O
XLogP-0.16
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4-cyclopentylpiperazin-4-ium-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-cyclopentylpiperazin-4-ium-1-yl)prop-2-en-1-one (CID 102365386) is 1-(4-cyclopentylpiperazin-4-ium-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-cyclopentylpiperazin-4-ium-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-cyclopentylpiperazin-4-ium-1-yl)prop-2-en-1-one is C=CC(=O)N1CC[NH+](C2CCCC2)CC1.
What is the InChIKey of 1-(4-cyclopentylpiperazin-4-ium-1-yl)prop-2-en-1-one?
The InChIKey is ZRQKXRHUKNJZGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20N2O/c1-2-12(15)14-9-7-13(8-10-14)11-5-3-4-6-11/h2,11H,1,3-10H2/p+1.
What are the key properties of 1-(4-cyclopentylpiperazin-4-ium-1-yl)prop-2-en-1-one?
1-(4-cyclopentylpiperazin-4-ium-1-yl)prop-2-en-1-one has a molecular weight of 209.31 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentylpiperazin-4-ium-1-yl)prop-2-en-1-one is sourced from PubChem (CID 102365386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).