2-[1-[(2-morpholin-4-ylphenyl)methyl]piperidin-4-yl]hexanoic acid;dihydrochloride

C22H36Cl2N2O3 — CID 142749275

IUPAC2-[1-[(2-morpholin-4-ylphenyl)methyl]piperidin-4-yl]hexanoic acid;dihydrochloride
SMILESCCCCC(C(=O)O)C1CCN(Cc2ccccc2N2CCOCC2)CC1.Cl.Cl
InChIInChI=1S/C22H34N2O3.2ClH/c1-2-3-7-20(22(25)26)18-9-11-23(12-10-18)17-19-6-4-5-8-21(19)24-13-15-27-16-14-24;;/h4-6,8,18,20H,2-3,7,9-17H2,1H3,(H,25,26);2*1H
InChIKeyHXDWUBRJGNSJFK-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.47
Rot. Bonds8

About 2-[1-[(2-morpholin-4-ylphenyl)methyl]piperidin-4-yl]hexanoic acid;dihydrochloride

2-[1-[(2-morpholin-4-ylphenyl)methyl]piperidin-4-yl]hexanoic acid;dihydrochloride (PubChem CID 142749275) has the molecular formula C22H36Cl2N2O3 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[1-[(2-morpholin-4-ylphenyl)methyl]piperidin-4-yl]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-[1-[(2-morpholin-4-ylphenyl)methyl]piperidin-4-yl]hexanoic acid;dihydrochloride
PubChem CID142749275
Molecular FormulaC22H36Cl2N2O3
Molecular Weight447.45 g/mol
Exact Mass446.21
IUPAC Name2-[1-[(2-morpholin-4-ylphenyl)methyl]piperidin-4-yl]hexanoic acid;dihydrochloride
SMILESCCCCC(C(=O)O)C1CCN(Cc2ccccc2N2CCOCC2)CC1.Cl.Cl
InChIInChI=1S/C22H34N2O3.2ClH/c1-2-3-7-20(22(25)26)18-9-11-23(12-10-18)17-19-6-4-5-8-21(19)24-13-15-27-16-14-24;;/h4-6,8,18,20H,2-3,7,9-17H2,1H3,(H,25,26);2*1H
InChIKeyHXDWUBRJGNSJFK-UHFFFAOYSA-N
XLogP4.47
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-morpholin-4-ylphenyl)methyl]piperidin-4-yl]hexanoic acid;dihydrochloride?
The IUPAC name of 2-[1-[(2-morpholin-4-ylphenyl)methyl]piperidin-4-yl]hexanoic acid;dihydrochloride (CID 142749275) is 2-[1-[(2-morpholin-4-ylphenyl)methyl]piperidin-4-yl]hexanoic acid;dihydrochloride.
What is the SMILES notation for 2-[1-[(2-morpholin-4-ylphenyl)methyl]piperidin-4-yl]hexanoic acid;dihydrochloride?
The canonical SMILES for 2-[1-[(2-morpholin-4-ylphenyl)methyl]piperidin-4-yl]hexanoic acid;dihydrochloride is CCCCC(C(=O)O)C1CCN(Cc2ccccc2N2CCOCC2)CC1.Cl.Cl.
What is the InChIKey of 2-[1-[(2-morpholin-4-ylphenyl)methyl]piperidin-4-yl]hexanoic acid;dihydrochloride?
The InChIKey is HXDWUBRJGNSJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3.2ClH/c1-2-3-7-20(22(25)26)18-9-11-23(12-10-18)17-19-6-4-5-8-21(19)24-13-15-27-16-14-24;;/h4-6,8,18,20H,2-3,7,9-17H2,1H3,(H,25,26);2*1H.
What are the key properties of 2-[1-[(2-morpholin-4-ylphenyl)methyl]piperidin-4-yl]hexanoic acid;dihydrochloride?
2-[1-[(2-morpholin-4-ylphenyl)methyl]piperidin-4-yl]hexanoic acid;dihydrochloride has a molecular weight of 447.45 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-morpholin-4-ylphenyl)methyl]piperidin-4-yl]hexanoic acid;dihydrochloride is sourced from PubChem (CID 142749275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).