5-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]pyrazine-2-carbonyl chloride;hydrochloride

C19H28Cl2N4O2 — CID 87796837

IUPAC5-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]pyrazine-2-carbonyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1cnc(N2CCC(OC3CCN(C4CCC4)CC3)CC2)cn1
InChIInChI=1S/C19H27ClN4O2.ClH/c20-19(25)17-12-22-18(13-21-17)24-10-6-16(7-11-24)26-15-4-8-23(9-5-15)14-2-1-3-14;/h12-16H,1-11H2;1H
InChIKeyUSHCECDZCXYARM-UHFFFAOYSA-N
MW415.37 g/mol
LogP3.28
Rot. Bonds5

About 5-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]pyrazine-2-carbonyl chloride;hydrochloride

5-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]pyrazine-2-carbonyl chloride;hydrochloride (PubChem CID 87796837) has the molecular formula C19H28Cl2N4O2 and a molecular weight of 415.37 g/mol. Its IUPAC name is 5-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]pyrazine-2-carbonyl chloride;hydrochloride.

Molecular Properties

Compound Name5-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]pyrazine-2-carbonyl chloride;hydrochloride
PubChem CID87796837
Molecular FormulaC19H28Cl2N4O2
Molecular Weight415.37 g/mol
Exact Mass414.16
IUPAC Name5-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]pyrazine-2-carbonyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1cnc(N2CCC(OC3CCN(C4CCC4)CC3)CC2)cn1
InChIInChI=1S/C19H27ClN4O2.ClH/c20-19(25)17-12-22-18(13-21-17)24-10-6-16(7-11-24)26-15-4-8-23(9-5-15)14-2-1-3-14;/h12-16H,1-11H2;1H
InChIKeyUSHCECDZCXYARM-UHFFFAOYSA-N
XLogP3.28
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]pyrazine-2-carbonyl chloride;hydrochloride?
The IUPAC name of 5-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]pyrazine-2-carbonyl chloride;hydrochloride (CID 87796837) is 5-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]pyrazine-2-carbonyl chloride;hydrochloride.
What is the SMILES notation for 5-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]pyrazine-2-carbonyl chloride;hydrochloride?
The canonical SMILES for 5-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]pyrazine-2-carbonyl chloride;hydrochloride is Cl.O=C(Cl)c1cnc(N2CCC(OC3CCN(C4CCC4)CC3)CC2)cn1.
What is the InChIKey of 5-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]pyrazine-2-carbonyl chloride;hydrochloride?
The InChIKey is USHCECDZCXYARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O2.ClH/c20-19(25)17-12-22-18(13-21-17)24-10-6-16(7-11-24)26-15-4-8-23(9-5-15)14-2-1-3-14;/h12-16H,1-11H2;1H.
What are the key properties of 5-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]pyrazine-2-carbonyl chloride;hydrochloride?
5-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]pyrazine-2-carbonyl chloride;hydrochloride has a molecular weight of 415.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]pyrazine-2-carbonyl chloride;hydrochloride is sourced from PubChem (CID 87796837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).