1-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one

C19H33N3O2 — CID 25280992

IUPAC1-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCCN1CCN(C(=O)CCC2CCN(C(=O)C=C(C)C)CC2)CC1
InChIInChI=1S/C19H33N3O2/c1-4-20-11-13-22(14-12-20)18(23)6-5-17-7-9-21(10-8-17)19(24)15-16(2)3/h15,17H,4-14H2,1-3H3
InChIKeyOWKLYIFYIFMJIN-UHFFFAOYSA-N
MW335.49 g/mol
LogP2.14
Rot. Bonds5

About 1-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one

1-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 25280992) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is 1-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one
PubChem CID25280992
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Name1-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCCN1CCN(C(=O)CCC2CCN(C(=O)C=C(C)C)CC2)CC1
InChIInChI=1S/C19H33N3O2/c1-4-20-11-13-22(14-12-20)18(23)6-5-17-7-9-21(10-8-17)19(24)15-16(2)3/h15,17H,4-14H2,1-3H3
InChIKeyOWKLYIFYIFMJIN-UHFFFAOYSA-N
XLogP2.14
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one (CID 25280992) is 1-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one is CCN1CCN(C(=O)CCC2CCN(C(=O)C=C(C)C)CC2)CC1.
What is the InChIKey of 1-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is OWKLYIFYIFMJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2/c1-4-20-11-13-22(14-12-20)18(23)6-5-17-7-9-21(10-8-17)19(24)15-16(2)3/h15,17H,4-14H2,1-3H3.
What are the key properties of 1-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one?
1-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 335.49 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 25280992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).