ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate

C24H30ClNO3 — CID 54498618

IUPACethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCC(OC(c2ccccc2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H30ClNO3/c1-2-28-23(27)12-7-15-26-16-13-22(14-17-26)29-24(19-8-4-3-5-9-19)20-10-6-11-21(25)18-20/h3-6,8-11,18,22,24H,2,7,12-17H2,1H3
InChIKeyYAWDDNQBZHDQMJ-UHFFFAOYSA-N
MW415.96 g/mol
LogP5.25
Rot. Bonds9

About ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate

ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate (PubChem CID 54498618) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate
PubChem CID54498618
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Nameethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCC(OC(c2ccccc2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H30ClNO3/c1-2-28-23(27)12-7-15-26-16-13-22(14-17-26)29-24(19-8-4-3-5-9-19)20-10-6-11-21(25)18-20/h3-6,8-11,18,22,24H,2,7,12-17H2,1H3
InChIKeyYAWDDNQBZHDQMJ-UHFFFAOYSA-N
XLogP5.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.96
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]propanoate
CID 10069658
ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399
ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate
CID 139601780
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
ethyl 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoate
CID 54551430
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 139601792
4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride
CID 67831658
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine
CID 10969393
6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride
CID 67903314

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate (CID 54498618) is ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate is CCOC(=O)CCCN1CCC(OC(c2ccccc2)c2cccc(Cl)c2)CC1.
What is the InChIKey of ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate?
The InChIKey is YAWDDNQBZHDQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO3/c1-2-28-23(27)12-7-15-26-16-13-22(14-17-26)29-24(19-8-4-3-5-9-19)20-10-6-11-21(25)18-20/h3-6,8-11,18,22,24H,2,7,12-17H2,1H3.
What are the key properties of ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate?
ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate has a molecular weight of 415.96 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate is sourced from PubChem (CID 54498618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).