ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate

C27H37NO3 — CID 139601780

IUPACethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate
SMILESCCCc1ccc(C(OC2CCN(CCCC(=O)OCC)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H37NO3/c1-3-9-22-13-15-24(16-14-22)27(23-10-6-5-7-11-23)31-25-17-20-28(21-18-25)19-8-12-26(29)30-4-2/h5-7,10-11,13-16,25,27H,3-4,8-9,12,17-21H2,1-2H3
InChIKeyQWFVHNXBFATBMG-UHFFFAOYSA-N
MW423.60 g/mol
LogP5.55
Rot. Bonds11

About ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate

ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate (PubChem CID 139601780) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate
PubChem CID139601780
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Nameethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate
SMILESCCCc1ccc(C(OC2CCN(CCCC(=O)OCC)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H37NO3/c1-3-9-22-13-15-24(16-14-22)27(23-10-6-5-7-11-23)31-25-17-20-28(21-18-25)19-8-12-26(29)30-4-2/h5-7,10-11,13-16,25,27H,3-4,8-9,12,17-21H2,1-2H3
InChIKeyQWFVHNXBFATBMG-UHFFFAOYSA-N
XLogP5.55
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 ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399
6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride
CID 67903314
ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate
CID 54498618
7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 139601792
ethyl 3-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]propanoate
CID 10069658
ethyl 4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butanoate
CID 110922539
methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
CID 139601779
ethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate
CID 150642644
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine
CID 10969393
2-[2-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]ethoxy]acetic acid
CID 19874364
ethyl 2-(4-benzhydryloxypiperidin-1-yl)propanoate;hydrochloride
CID 70366449

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate (CID 139601780) is ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate is CCCc1ccc(C(OC2CCN(CCCC(=O)OCC)CC2)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate?
The InChIKey is QWFVHNXBFATBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c1-3-9-22-13-15-24(16-14-22)27(23-10-6-5-7-11-23)31-25-17-20-28(21-18-25)19-8-12-26(29)30-4-2/h5-7,10-11,13-16,25,27H,3-4,8-9,12,17-21H2,1-2H3.
What are the key properties of ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate?
ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate has a molecular weight of 423.60 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate is sourced from PubChem (CID 139601780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).