2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl ethaneperoxoate

C23H29NO5 — CID 88610837

IUPAC2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl ethaneperoxoate
SMILESCOc1ccc(C(OC2CCN(CCOOC(C)=O)CC2)c2ccccc2)cc1
InChIInChI=1S/C23H29NO5/c1-18(25)29-27-17-16-24-14-12-22(13-15-24)28-23(19-6-4-3-5-7-19)20-8-10-21(26-2)11-9-20/h3-11,22-23H,12-17H2,1-2H3
InChIKeyWWVKXEBCIKTCTD-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.76
Rot. Bonds9

About 2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl ethaneperoxoate

2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl ethaneperoxoate (PubChem CID 88610837) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl ethaneperoxoate.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl ethaneperoxoate
PubChem CID88610837
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl ethaneperoxoate
SMILESCOc1ccc(C(OC2CCN(CCOOC(C)=O)CC2)c2ccccc2)cc1
InChIInChI=1S/C23H29NO5/c1-18(25)29-27-17-16-24-14-12-22(13-15-24)28-23(19-6-4-3-5-7-19)20-8-10-21(26-2)11-9-20/h3-11,22-23H,12-17H2,1-2H3
InChIKeyWWVKXEBCIKTCTD-UHFFFAOYSA-N
XLogP3.76
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl acetate
CID 70366445
2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]acetic acid
CID 19874276
but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 67903102
2-[2-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]ethoxy]acetic acid
CID 19874364
bis[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl] (E)-but-2-enedioate
CID 67831085
methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
CID 139601779
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
ethyl 4-[(4-ethoxyphenyl)-phenylmethoxy]piperidine-1-carboxylate
CID 10385289
3-[4-[bis(4-methylphenyl)methoxy]piperidin-1-yl]propanoic acid
CID 10316907
6-[(4-benzhydryloxypiperidin-1-yl)methyl]-3-methoxypyridine-2-carboxylic acid
CID 89474416
ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl ethaneperoxoate?
The IUPAC name of 2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl ethaneperoxoate (CID 88610837) is 2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl ethaneperoxoate.
What is the SMILES notation for 2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl ethaneperoxoate?
The canonical SMILES for 2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl ethaneperoxoate is COc1ccc(C(OC2CCN(CCOOC(C)=O)CC2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl ethaneperoxoate?
The InChIKey is WWVKXEBCIKTCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-18(25)29-27-17-16-24-14-12-22(13-15-24)28-23(19-6-4-3-5-7-19)20-8-10-21(26-2)11-9-20/h3-11,22-23H,12-17H2,1-2H3.
What are the key properties of 2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl ethaneperoxoate?
2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl ethaneperoxoate has a molecular weight of 399.49 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl ethaneperoxoate is sourced from PubChem (CID 88610837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).