ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

C25H31NO6 — CID 45201961

IUPACethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)COc2ccccc2OC)C1
InChIInChI=1S/C25H31NO6/c1-4-31-24(28)25(16-19-9-7-10-20(15-19)29-2)13-8-14-26(18-25)23(27)17-32-22-12-6-5-11-21(22)30-3/h5-7,9-12,15H,4,8,13-14,16-18H2,1-3H3
InChIKeyMBVVLLQFSZZQBA-UHFFFAOYSA-N
MW441.52 g/mol
LogP3.50
Rot. Bonds9

About ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate (PubChem CID 45201961) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
PubChem CID45201961
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Nameethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)COc2ccccc2OC)C1
InChIInChI=1S/C25H31NO6/c1-4-31-24(28)25(16-19-9-7-10-20(15-19)29-2)13-8-14-26(18-25)23(27)17-32-22-12-6-5-11-21(22)30-3/h5-7,9-12,15H,4,8,13-14,16-18H2,1-3H3
InChIKeyMBVVLLQFSZZQBA-UHFFFAOYSA-N
XLogP3.50
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25371387
ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
CID 45181438
ethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 42095434
ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 25279953
ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate
CID 45180380
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate
CID 25370338
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate
CID 25370341
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
CID 42395681
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 42345116
ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 42217106
ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 45195623
ethyl 3-[(3-methoxyphenyl)methyl]-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate
CID 45243516

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate (CID 45201961) is ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)COc2ccccc2OC)C1.
What is the InChIKey of ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is MBVVLLQFSZZQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-4-31-24(28)25(16-19-9-7-10-20(15-19)29-2)13-8-14-26(18-25)23(27)17-32-22-12-6-5-11-21(22)30-3/h5-7,9-12,15H,4,8,13-14,16-18H2,1-3H3.
What are the key properties of ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 441.52 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 45201961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).