ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate

C27H37NO3 — CID 19874399

IUPACethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
SMILESCCOC(=O)CCCCCN1CCC(OC(c2ccccc2)c2ccc(C)cc2)CC1
InChIInChI=1S/C27H37NO3/c1-3-30-26(29)12-8-5-9-19-28-20-17-25(18-21-28)31-27(23-10-6-4-7-11-23)24-15-13-22(2)14-16-24/h4,6-7,10-11,13-16,25,27H,3,5,8-9,12,17-21H2,1-2H3
InChIKeyYAFKJTGYCJIEGJ-UHFFFAOYSA-N
MW423.60 g/mol
LogP5.69
Rot. Bonds11

About ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate

ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate (PubChem CID 19874399) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
PubChem CID19874399
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Nameethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
SMILESCCOC(=O)CCCCCN1CCC(OC(c2ccccc2)c2ccc(C)cc2)CC1
InChIInChI=1S/C27H37NO3/c1-3-30-26(29)12-8-5-9-19-28-20-17-25(18-21-28)31-27(23-10-6-4-7-11-23)24-15-13-22(2)14-16-24/h4,6-7,10-11,13-16,25,27H,3,5,8-9,12,17-21H2,1-2H3
InChIKeyYAFKJTGYCJIEGJ-UHFFFAOYSA-N
XLogP5.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 139601792
2-[2-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]ethoxy]acetic acid
CID 19874364
ethyl 3-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]propanoate
CID 10069658
ethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate
CID 150642644
6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride
CID 67903314
ethyl 4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butanoate
CID 110922539
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine
CID 10969393

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate?
The IUPAC name of ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate (CID 19874399) is ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate.
What is the SMILES notation for ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate?
The canonical SMILES for ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate is CCOC(=O)CCCCCN1CCC(OC(c2ccccc2)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate?
The InChIKey is YAFKJTGYCJIEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c1-3-30-26(29)12-8-5-9-19-28-20-17-25(18-21-28)31-27(23-10-6-4-7-11-23)24-15-13-22(2)14-16-24/h4,6-7,10-11,13-16,25,27H,3,5,8-9,12,17-21H2,1-2H3.
What are the key properties of ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate?
ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate has a molecular weight of 423.60 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate is sourced from PubChem (CID 19874399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).