6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride

C27H38ClNO3 — CID 67903314

IUPAC6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride
SMILESCCCc1ccc(C(OC2CCN(CCCCCC(=O)O)CC2)c2ccccc2)cc1.Cl
InChIInChI=1S/C27H37NO3.ClH/c1-2-9-22-13-15-24(16-14-22)27(23-10-5-3-6-11-23)31-25-17-20-28(21-18-25)19-8-4-7-12-26(29)30;/h3,5-6,10-11,13-16,25,27H,2,4,7-9,12,17-21H2,1H3,(H,29,30);1H
InChIKeyNZDGJUFSWMXYEI-UHFFFAOYSA-N
MW460.06 g/mol
LogP6.28
Rot. Bonds12

About 6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride

6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride (PubChem CID 67903314) has the molecular formula C27H38ClNO3 and a molecular weight of 460.06 g/mol. Its IUPAC name is 6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride
PubChem CID67903314
Molecular FormulaC27H38ClNO3
Molecular Weight460.06 g/mol
Exact Mass459.25
IUPAC Name6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride
SMILESCCCc1ccc(C(OC2CCN(CCCCCC(=O)O)CC2)c2ccccc2)cc1.Cl
InChIInChI=1S/C27H37NO3.ClH/c1-2-9-22-13-15-24(16-14-22)27(23-10-5-3-6-11-23)31-25-17-20-28(21-18-25)19-8-4-7-12-26(29)30;/h3,5-6,10-11,13-16,25,27H,2,4,7-9,12,17-21H2,1H3,(H,29,30);1H
InChIKeyNZDGJUFSWMXYEI-UHFFFAOYSA-N
XLogP6.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.06
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 139601792
ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate
CID 139601780
but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid
CID 67903218
but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 67903102
ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399
4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride
CID 67831658
methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
CID 139601779
3-[4-[bis(4-methylphenyl)methoxy]piperidin-1-yl]propanoic acid
CID 10316907
3-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]propanoic acid;hydrochloride
CID 67831048
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
2-[2-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]ethoxy]acetic acid
CID 19874364
5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid;hydrochloride
CID 70155027

Frequently Asked Questions

What is the IUPAC name of 6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride?
The IUPAC name of 6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride (CID 67903314) is 6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride.
What is the SMILES notation for 6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride?
The canonical SMILES for 6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride is CCCc1ccc(C(OC2CCN(CCCCCC(=O)O)CC2)c2ccccc2)cc1.Cl.
What is the InChIKey of 6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride?
The InChIKey is NZDGJUFSWMXYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3.ClH/c1-2-9-22-13-15-24(16-14-22)27(23-10-5-3-6-11-23)31-25-17-20-28(21-18-25)19-8-4-7-12-26(29)30;/h3,5-6,10-11,13-16,25,27H,2,4,7-9,12,17-21H2,1H3,(H,29,30);1H.
What are the key properties of 6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride?
6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride has a molecular weight of 460.06 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride is sourced from PubChem (CID 67903314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).