(1-butyl-4-pyridin-3-ylpiperidin-4-yl) acetate;dihydrochloride

C16H26Cl2N2O2 — CID 3048594

IUPAC(1-butyl-4-pyridin-3-ylpiperidin-4-yl) acetate;dihydrochloride
SMILESCCCCN1CCC(OC(C)=O)(c2cccnc2)CC1.Cl.Cl
InChIInChI=1S/C16H24N2O2.2ClH/c1-3-4-10-18-11-7-16(8-12-18,20-14(2)19)15-6-5-9-17-13-15;;/h5-6,9,13H,3-4,7-8,10-12H2,1-2H3;2*1H
InChIKeyYYBRXCSJBNBHBZ-UHFFFAOYSA-N
MW349.30 g/mol
LogP3.58
Rot. Bonds5

About (1-butyl-4-pyridin-3-ylpiperidin-4-yl) acetate;dihydrochloride

(1-butyl-4-pyridin-3-ylpiperidin-4-yl) acetate;dihydrochloride (PubChem CID 3048594) has the molecular formula C16H26Cl2N2O2 and a molecular weight of 349.30 g/mol. Its IUPAC name is (1-butyl-4-pyridin-3-ylpiperidin-4-yl) acetate;dihydrochloride.

Molecular Properties

Compound Name(1-butyl-4-pyridin-3-ylpiperidin-4-yl) acetate;dihydrochloride
PubChem CID3048594
Molecular FormulaC16H26Cl2N2O2
Molecular Weight349.30 g/mol
Exact Mass348.14
IUPAC Name(1-butyl-4-pyridin-3-ylpiperidin-4-yl) acetate;dihydrochloride
SMILESCCCCN1CCC(OC(C)=O)(c2cccnc2)CC1.Cl.Cl
InChIInChI=1S/C16H24N2O2.2ClH/c1-3-4-10-18-11-7-16(8-12-18,20-14(2)19)15-6-5-9-17-13-15;;/h5-6,9,13H,3-4,7-8,10-12H2,1-2H3;2*1H
InChIKeyYYBRXCSJBNBHBZ-UHFFFAOYSA-N
XLogP3.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-4-pyridin-3-ylpiperidin-4-yl) acetate;dihydrochloride?
The IUPAC name of (1-butyl-4-pyridin-3-ylpiperidin-4-yl) acetate;dihydrochloride (CID 3048594) is (1-butyl-4-pyridin-3-ylpiperidin-4-yl) acetate;dihydrochloride.
What is the SMILES notation for (1-butyl-4-pyridin-3-ylpiperidin-4-yl) acetate;dihydrochloride?
The canonical SMILES for (1-butyl-4-pyridin-3-ylpiperidin-4-yl) acetate;dihydrochloride is CCCCN1CCC(OC(C)=O)(c2cccnc2)CC1.Cl.Cl.
What is the InChIKey of (1-butyl-4-pyridin-3-ylpiperidin-4-yl) acetate;dihydrochloride?
The InChIKey is YYBRXCSJBNBHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.2ClH/c1-3-4-10-18-11-7-16(8-12-18,20-14(2)19)15-6-5-9-17-13-15;;/h5-6,9,13H,3-4,7-8,10-12H2,1-2H3;2*1H.
What are the key properties of (1-butyl-4-pyridin-3-ylpiperidin-4-yl) acetate;dihydrochloride?
(1-butyl-4-pyridin-3-ylpiperidin-4-yl) acetate;dihydrochloride has a molecular weight of 349.30 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-4-pyridin-3-ylpiperidin-4-yl) acetate;dihydrochloride is sourced from PubChem (CID 3048594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).