methyl 3-[4-[(4-piperidin-4-ylphenyl)methoxy]cyclohexyl]propanoate;hydrochloride

C22H34ClNO3 — CID 67844901

IUPACmethyl 3-[4-[(4-piperidin-4-ylphenyl)methoxy]cyclohexyl]propanoate;hydrochloride
SMILESCOC(=O)CCC1CCC(OCc2ccc(C3CCNCC3)cc2)CC1.Cl
InChIInChI=1S/C22H33NO3.ClH/c1-25-22(24)11-6-17-4-9-21(10-5-17)26-16-18-2-7-19(8-3-18)20-12-14-23-15-13-20;/h2-3,7-8,17,20-21,23H,4-6,9-16H2,1H3;1H
InChIKeyDDVLXXLKQKECKW-UHFFFAOYSA-N
MW395.97 g/mol
LogP4.60
Rot. Bonds7

About methyl 3-[4-[(4-piperidin-4-ylphenyl)methoxy]cyclohexyl]propanoate;hydrochloride

methyl 3-[4-[(4-piperidin-4-ylphenyl)methoxy]cyclohexyl]propanoate;hydrochloride (PubChem CID 67844901) has the molecular formula C22H34ClNO3 and a molecular weight of 395.97 g/mol. Its IUPAC name is methyl 3-[4-[(4-piperidin-4-ylphenyl)methoxy]cyclohexyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-[(4-piperidin-4-ylphenyl)methoxy]cyclohexyl]propanoate;hydrochloride
PubChem CID67844901
Molecular FormulaC22H34ClNO3
Molecular Weight395.97 g/mol
Exact Mass395.22
IUPAC Namemethyl 3-[4-[(4-piperidin-4-ylphenyl)methoxy]cyclohexyl]propanoate;hydrochloride
SMILESCOC(=O)CCC1CCC(OCc2ccc(C3CCNCC3)cc2)CC1.Cl
InChIInChI=1S/C22H33NO3.ClH/c1-25-22(24)11-6-17-4-9-21(10-5-17)26-16-18-2-7-19(8-3-18)20-12-14-23-15-13-20;/h2-3,7-8,17,20-21,23H,4-6,9-16H2,1H3;1H
InChIKeyDDVLXXLKQKECKW-UHFFFAOYSA-N
XLogP4.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.97
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-piperidin-4-ylphenyl)methoxy]cyclohexyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[4-[(4-piperidin-4-ylphenyl)methoxy]cyclohexyl]propanoate;hydrochloride (CID 67844901) is methyl 3-[4-[(4-piperidin-4-ylphenyl)methoxy]cyclohexyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[4-[(4-piperidin-4-ylphenyl)methoxy]cyclohexyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[4-[(4-piperidin-4-ylphenyl)methoxy]cyclohexyl]propanoate;hydrochloride is COC(=O)CCC1CCC(OCc2ccc(C3CCNCC3)cc2)CC1.Cl.
What is the InChIKey of methyl 3-[4-[(4-piperidin-4-ylphenyl)methoxy]cyclohexyl]propanoate;hydrochloride?
The InChIKey is DDVLXXLKQKECKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3.ClH/c1-25-22(24)11-6-17-4-9-21(10-5-17)26-16-18-2-7-19(8-3-18)20-12-14-23-15-13-20;/h2-3,7-8,17,20-21,23H,4-6,9-16H2,1H3;1H.
What are the key properties of methyl 3-[4-[(4-piperidin-4-ylphenyl)methoxy]cyclohexyl]propanoate;hydrochloride?
methyl 3-[4-[(4-piperidin-4-ylphenyl)methoxy]cyclohexyl]propanoate;hydrochloride has a molecular weight of 395.97 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-piperidin-4-ylphenyl)methoxy]cyclohexyl]propanoate;hydrochloride is sourced from PubChem (CID 67844901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).