[1-butyl-4-(pyridin-2-ylmethyl)piperidin-4-yl] acetate;dihydrochloride

C17H28Cl2N2O2 — CID 3048598

IUPAC[1-butyl-4-(pyridin-2-ylmethyl)piperidin-4-yl] acetate;dihydrochloride
SMILESCCCCN1CCC(Cc2ccccn2)(OC(C)=O)CC1.Cl.Cl
InChIInChI=1S/C17H26N2O2.2ClH/c1-3-4-11-19-12-8-17(9-13-19,21-15(2)20)14-16-7-5-6-10-18-16;;/h5-7,10H,3-4,8-9,11-14H2,1-2H3;2*1H
InChIKeyVGWNCYGMSISHSA-UHFFFAOYSA-N
MW363.33 g/mol
LogP3.67
Rot. Bonds6

About [1-butyl-4-(pyridin-2-ylmethyl)piperidin-4-yl] acetate;dihydrochloride

[1-butyl-4-(pyridin-2-ylmethyl)piperidin-4-yl] acetate;dihydrochloride (PubChem CID 3048598) has the molecular formula C17H28Cl2N2O2 and a molecular weight of 363.33 g/mol. Its IUPAC name is [1-butyl-4-(pyridin-2-ylmethyl)piperidin-4-yl] acetate;dihydrochloride.

Molecular Properties

Compound Name[1-butyl-4-(pyridin-2-ylmethyl)piperidin-4-yl] acetate;dihydrochloride
PubChem CID3048598
Molecular FormulaC17H28Cl2N2O2
Molecular Weight363.33 g/mol
Exact Mass362.15
IUPAC Name[1-butyl-4-(pyridin-2-ylmethyl)piperidin-4-yl] acetate;dihydrochloride
SMILESCCCCN1CCC(Cc2ccccn2)(OC(C)=O)CC1.Cl.Cl
InChIInChI=1S/C17H26N2O2.2ClH/c1-3-4-11-19-12-8-17(9-13-19,21-15(2)20)14-16-7-5-6-10-18-16;;/h5-7,10H,3-4,8-9,11-14H2,1-2H3;2*1H
InChIKeyVGWNCYGMSISHSA-UHFFFAOYSA-N
XLogP3.67
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.67
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-2-ylmethyl)piperidin-4-yl] acetate;dihydrochloride?
The IUPAC name of [1-butyl-4-(pyridin-2-ylmethyl)piperidin-4-yl] acetate;dihydrochloride (CID 3048598) is [1-butyl-4-(pyridin-2-ylmethyl)piperidin-4-yl] acetate;dihydrochloride.
What is the SMILES notation for [1-butyl-4-(pyridin-2-ylmethyl)piperidin-4-yl] acetate;dihydrochloride?
The canonical SMILES for [1-butyl-4-(pyridin-2-ylmethyl)piperidin-4-yl] acetate;dihydrochloride is CCCCN1CCC(Cc2ccccn2)(OC(C)=O)CC1.Cl.Cl.
What is the InChIKey of [1-butyl-4-(pyridin-2-ylmethyl)piperidin-4-yl] acetate;dihydrochloride?
The InChIKey is VGWNCYGMSISHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.2ClH/c1-3-4-11-19-12-8-17(9-13-19,21-15(2)20)14-16-7-5-6-10-18-16;;/h5-7,10H,3-4,8-9,11-14H2,1-2H3;2*1H.
What are the key properties of [1-butyl-4-(pyridin-2-ylmethyl)piperidin-4-yl] acetate;dihydrochloride?
[1-butyl-4-(pyridin-2-ylmethyl)piperidin-4-yl] acetate;dihydrochloride has a molecular weight of 363.33 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-4-(pyridin-2-ylmethyl)piperidin-4-yl] acetate;dihydrochloride is sourced from PubChem (CID 3048598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).