ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

C25H33NO5 — CID 45197896

IUPACethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(CCOc2ccccc2)CCCN(Cc2cccc(OCCO)c2)C1
InChIInChI=1S/C25H33NO5/c1-2-29-24(28)25(13-16-30-22-9-4-3-5-10-22)12-7-14-26(20-25)19-21-8-6-11-23(18-21)31-17-15-27/h3-6,8-11,18,27H,2,7,12-17,19-20H2,1H3
InChIKeyNBGRHOQHVSXXFF-UHFFFAOYSA-N
MW427.54 g/mol
LogP3.67
Rot. Bonds11

About ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate (PubChem CID 45197896) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
PubChem CID45197896
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Nameethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(CCOc2ccccc2)CCCN(Cc2cccc(OCCO)c2)C1
InChIInChI=1S/C25H33NO5/c1-2-29-24(28)25(13-16-30-22-9-4-3-5-10-22)12-7-14-26(20-25)19-21-8-6-11-23(18-21)31-17-15-27/h3-6,8-11,18,27H,2,7,12-17,19-20H2,1H3
InChIKeyNBGRHOQHVSXXFF-UHFFFAOYSA-N
XLogP3.67
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 26329598
ethyl 3-(2-phenoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 45229594
ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 42460285
ethyl 1-[[5-(methoxymethyl)furan-2-yl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45183806
ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate
CID 26408612
3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122033905
ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 42311023
ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 45195623
ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 42291340
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
CID 42395681
ethyl 3-(2-methoxyethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 45180720
ethyl 1-(1-methylpiperidin-4-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45234907

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate (CID 45197896) is ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate is CCOC(=O)C1(CCOc2ccccc2)CCCN(Cc2cccc(OCCO)c2)C1.
What is the InChIKey of ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate?
The InChIKey is NBGRHOQHVSXXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-2-29-24(28)25(13-16-30-22-9-4-3-5-10-22)12-7-14-26(20-25)19-21-8-6-11-23(18-21)31-17-15-27/h3-6,8-11,18,27H,2,7,12-17,19-20H2,1H3.
What are the key properties of ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate?
ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate has a molecular weight of 427.54 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate is sourced from PubChem (CID 45197896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).