1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;2-(2-methoxyphenyl)-1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone

C44H56N2O5 — CID 162167070

IUPAC1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;2-(2-methoxyphenyl)-1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCC(CCOc2ccccc2)CC1.COc1ccccc1CCN1CCC(CCOc2ccccc2)CC1
InChIInChI=1S/C22H27NO3.C22H29NO2/c1-25-21-10-6-5-7-19(21)17-22(24)23-14-11-18(12-15-23)13-16-26-20-8-3-2-4-9-20;1-24-22-10-6-5-7-20(22)13-17-23-15-11-19(12-16-23)14-18-25-21-8-3-2-4-9-21/h2-10,18H,11-17H2,1H3;2-10,19H,11-18H2,1H3
InChIKeyZNGTXMIMIVMQPR-UHFFFAOYSA-N
MW692.94 g/mol
LogP8.36
Rot. Bonds15

About 1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;2-(2-methoxyphenyl)-1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone

1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;2-(2-methoxyphenyl)-1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone (PubChem CID 162167070) has the molecular formula C44H56N2O5 and a molecular weight of 692.94 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;2-(2-methoxyphenyl)-1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;2-(2-methoxyphenyl)-1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
PubChem CID162167070
Molecular FormulaC44H56N2O5
Molecular Weight692.94 g/mol
Exact Mass692.42
IUPAC Name1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;2-(2-methoxyphenyl)-1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCC(CCOc2ccccc2)CC1.COc1ccccc1CCN1CCC(CCOc2ccccc2)CC1
InChIInChI=1S/C22H27NO3.C22H29NO2/c1-25-21-10-6-5-7-19(21)17-22(24)23-14-11-18(12-15-23)13-16-26-20-8-3-2-4-9-20;1-24-22-10-6-5-7-20(22)13-17-23-15-11-19(12-16-23)14-18-25-21-8-3-2-4-9-21/h2-10,18H,11-17H2,1H3;2-10,19H,11-18H2,1H3
InChIKeyZNGTXMIMIVMQPR-UHFFFAOYSA-N
XLogP8.36
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.94
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methoxyphenyl)-[4-(2-phenoxyethyl)piperidin-1-yl]methanone
CID 53037966
1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 53150715
3-methoxy-1-[4-(2-phenoxyethyl)piperidin-1-yl]propan-1-one
CID 53150681
1-[4-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl-methylamino]piperidin-1-yl]ethanone
CID 25454138
2-(2-methoxyphenyl)acetaldehyde;1-methyl-4-(2-phenoxyethyl)piperidine
CID 143519648
1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 80661576
N-cyclopropyl-3-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]propanamide
CID 24790876
4-[2-(2-methoxyphenyl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 127043268
3-(2-methoxyphenyl)-1-(4-phenoxypiperidin-1-yl)propan-1-one
CID 110396740
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
3-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]propanoic acid
CID 119921488
anisole;1-ethyl-4-(2-phenoxyethyl)piperidine
CID 174661948

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;2-(2-methoxyphenyl)-1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;2-(2-methoxyphenyl)-1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone (CID 162167070) is 1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;2-(2-methoxyphenyl)-1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;2-(2-methoxyphenyl)-1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;2-(2-methoxyphenyl)-1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone is COc1ccccc1CC(=O)N1CCC(CCOc2ccccc2)CC1.COc1ccccc1CCN1CCC(CCOc2ccccc2)CC1.
What is the InChIKey of 1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;2-(2-methoxyphenyl)-1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone?
The InChIKey is ZNGTXMIMIVMQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3.C22H29NO2/c1-25-21-10-6-5-7-19(21)17-22(24)23-14-11-18(12-15-23)13-16-26-20-8-3-2-4-9-20;1-24-22-10-6-5-7-20(22)13-17-23-15-11-19(12-16-23)14-18-25-21-8-3-2-4-9-21/h2-10,18H,11-17H2,1H3;2-10,19H,11-18H2,1H3.
What are the key properties of 1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;2-(2-methoxyphenyl)-1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone?
1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;2-(2-methoxyphenyl)-1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone has a molecular weight of 692.94 g/mol, XLogP of 8.36, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;2-(2-methoxyphenyl)-1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 162167070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).