methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate

C28H39NO3 — CID 139601779

IUPACmethyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
SMILESCOC(=O)CCCCCN1CCC(OC(c2ccccc2)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C28H39NO3/c1-22(2)23-13-15-25(16-14-23)28(24-10-6-4-7-11-24)32-26-17-20-29(21-18-26)19-9-5-8-12-27(30)31-3/h4,6-7,10-11,13-16,22,26,28H,5,8-9,12,17-21H2,1-3H3
InChIKeyZYHVEXOCYCKIRP-UHFFFAOYSA-N
MW437.62 g/mol
LogP6.11
Rot. Bonds11

About methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate

methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate (PubChem CID 139601779) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
PubChem CID139601779
Molecular FormulaC28H39NO3
Molecular Weight437.62 g/mol
Exact Mass437.29
IUPAC Namemethyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
SMILESCOC(=O)CCCCCN1CCC(OC(c2ccccc2)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C28H39NO3/c1-22(2)23-13-15-25(16-14-23)28(24-10-6-4-7-11-24)32-26-17-20-29(21-18-26)19-9-5-8-12-27(30)31-3/h4,6-7,10-11,13-16,22,26,28H,5,8-9,12,17-21H2,1-3H3
InChIKeyZYHVEXOCYCKIRP-UHFFFAOYSA-N
XLogP6.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate with MolForge

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Related Compounds

methyl 6-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]hexanoate;hydrochloride
CID 67903111
ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399
7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 139601792
2-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-4-propan-2-ylbenzoic acid
CID 68881168
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 67903102
6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride
CID 67903314
ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate
CID 139601780
ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate
CID 54498618
but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid
CID 67903218
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine
CID 10969393
4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride
CID 67831658

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate?
The IUPAC name of methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate (CID 139601779) is methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate.
What is the SMILES notation for methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate?
The canonical SMILES for methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate is COC(=O)CCCCCN1CCC(OC(c2ccccc2)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate?
The InChIKey is ZYHVEXOCYCKIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO3/c1-22(2)23-13-15-25(16-14-23)28(24-10-6-4-7-11-24)32-26-17-20-29(21-18-26)19-9-5-8-12-27(30)31-3/h4,6-7,10-11,13-16,22,26,28H,5,8-9,12,17-21H2,1-3H3.
What are the key properties of methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate?
methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate has a molecular weight of 437.62 g/mol, XLogP of 6.11, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate is sourced from PubChem (CID 139601779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).