2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride

C22H31Cl2NO2 — CID 142749256

IUPAC2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride
SMILESCCCCC(C(=O)O)C1CCN(Cc2ccc3ccccc3c2)CC1.Cl.Cl
InChIInChI=1S/C22H29NO2.2ClH/c1-2-3-8-21(22(24)25)19-11-13-23(14-12-19)16-17-9-10-18-6-4-5-7-20(18)15-17;;/h4-7,9-10,15,19,21H,2-3,8,11-14,16H2,1H3,(H,24,25);2*1H
InChIKeyGLTXLAQMYOIWBE-UHFFFAOYSA-N
MW412.40 g/mol
LogP5.79
Rot. Bonds7

About 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride

2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride (PubChem CID 142749256) has the molecular formula C22H31Cl2NO2 and a molecular weight of 412.40 g/mol. Its IUPAC name is 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride
PubChem CID142749256
Molecular FormulaC22H31Cl2NO2
Molecular Weight412.40 g/mol
Exact Mass411.17
IUPAC Name2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride
SMILESCCCCC(C(=O)O)C1CCN(Cc2ccc3ccccc3c2)CC1.Cl.Cl
InChIInChI=1S/C22H29NO2.2ClH/c1-2-3-8-21(22(24)25)19-11-13-23(14-12-19)16-17-9-10-18-6-4-5-7-20(18)15-17;;/h4-7,9-10,15,19,21H,2-3,8,11-14,16H2,1H3,(H,24,25);2*1H
InChIKeyGLTXLAQMYOIWBE-UHFFFAOYSA-N
XLogP5.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride?
The IUPAC name of 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride (CID 142749256) is 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride.
What is the SMILES notation for 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride?
The canonical SMILES for 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride is CCCCC(C(=O)O)C1CCN(Cc2ccc3ccccc3c2)CC1.Cl.Cl.
What is the InChIKey of 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride?
The InChIKey is GLTXLAQMYOIWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2.2ClH/c1-2-3-8-21(22(24)25)19-11-13-23(14-12-19)16-17-9-10-18-6-4-5-7-20(18)15-17;;/h4-7,9-10,15,19,21H,2-3,8,11-14,16H2,1H3,(H,24,25);2*1H.
What are the key properties of 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride?
2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride has a molecular weight of 412.40 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride is sourced from PubChem (CID 142749256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).