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

C17H28Cl2N2O2 — CID 3048606

IUPAC(1-butyl-4-pyridin-3-ylpiperidin-4-yl) propanoate;dihydrochloride
SMILESCCCCN1CCC(OC(=O)CC)(c2cccnc2)CC1.Cl.Cl
InChIInChI=1S/C17H26N2O2.2ClH/c1-3-5-11-19-12-8-17(9-13-19,21-16(20)4-2)15-7-6-10-18-14-15;;/h6-7,10,14H,3-5,8-9,11-13H2,1-2H3;2*1H
InChIKeyXBKPDHARMKAQQU-UHFFFAOYSA-N
MW363.33 g/mol
LogP3.97
Rot. Bonds6

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

(1-butyl-4-pyridin-3-ylpiperidin-4-yl) propanoate;dihydrochloride (PubChem CID 3048606) has the molecular formula C17H28Cl2N2O2 and a molecular weight of 363.33 g/mol. Its IUPAC name is (1-butyl-4-pyridin-3-ylpiperidin-4-yl) propanoate;dihydrochloride.

Molecular Properties

Compound Name(1-butyl-4-pyridin-3-ylpiperidin-4-yl) propanoate;dihydrochloride
PubChem CID3048606
Molecular FormulaC17H28Cl2N2O2
Molecular Weight363.33 g/mol
Exact Mass362.15
IUPAC Name(1-butyl-4-pyridin-3-ylpiperidin-4-yl) propanoate;dihydrochloride
SMILESCCCCN1CCC(OC(=O)CC)(c2cccnc2)CC1.Cl.Cl
InChIInChI=1S/C17H26N2O2.2ClH/c1-3-5-11-19-12-8-17(9-13-19,21-16(20)4-2)15-7-6-10-18-14-15;;/h6-7,10,14H,3-5,8-9,11-13H2,1-2H3;2*1H
InChIKeyXBKPDHARMKAQQU-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
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) propanoate;dihydrochloride?
The IUPAC name of (1-butyl-4-pyridin-3-ylpiperidin-4-yl) propanoate;dihydrochloride (CID 3048606) is (1-butyl-4-pyridin-3-ylpiperidin-4-yl) propanoate;dihydrochloride.
What is the SMILES notation for (1-butyl-4-pyridin-3-ylpiperidin-4-yl) propanoate;dihydrochloride?
The canonical SMILES for (1-butyl-4-pyridin-3-ylpiperidin-4-yl) propanoate;dihydrochloride is CCCCN1CCC(OC(=O)CC)(c2cccnc2)CC1.Cl.Cl.
What is the InChIKey of (1-butyl-4-pyridin-3-ylpiperidin-4-yl) propanoate;dihydrochloride?
The InChIKey is XBKPDHARMKAQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.2ClH/c1-3-5-11-19-12-8-17(9-13-19,21-16(20)4-2)15-7-6-10-18-14-15;;/h6-7,10,14H,3-5,8-9,11-13H2,1-2H3;2*1H.
What are the key properties of (1-butyl-4-pyridin-3-ylpiperidin-4-yl) propanoate;dihydrochloride?
(1-butyl-4-pyridin-3-ylpiperidin-4-yl) propanoate;dihydrochloride has a molecular weight of 363.33 g/mol, XLogP of 3.97, 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-3-ylpiperidin-4-yl) propanoate;dihydrochloride is sourced from PubChem (CID 3048606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).