ethyl 1-[2-(2-chlorophenoxy)ethyl]-4-phenylpiperidin-1-ium-4-carboxylate

C22H27ClNO3+ — CID 7459904

IUPACethyl 1-[2-(2-chlorophenoxy)ethyl]-4-phenylpiperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CC[NH+](CCOc2ccccc2Cl)CC1
InChIInChI=1S/C22H26ClNO3/c1-2-26-21(25)22(18-8-4-3-5-9-18)12-14-24(15-13-22)16-17-27-20-11-7-6-10-19(20)23/h3-11H,2,12-17H2,1H3/p+1
InChIKeyVPBCEYXQQUMBOH-UHFFFAOYSA-O
MW388.92 g/mol
LogP2.90
Rot. Bonds7

About ethyl 1-[2-(2-chlorophenoxy)ethyl]-4-phenylpiperidin-1-ium-4-carboxylate

ethyl 1-[2-(2-chlorophenoxy)ethyl]-4-phenylpiperidin-1-ium-4-carboxylate (PubChem CID 7459904) has the molecular formula C22H27ClNO3+ and a molecular weight of 388.92 g/mol. Its IUPAC name is ethyl 1-[2-(2-chlorophenoxy)ethyl]-4-phenylpiperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-chlorophenoxy)ethyl]-4-phenylpiperidin-1-ium-4-carboxylate
PubChem CID7459904
Molecular FormulaC22H27ClNO3+
Molecular Weight388.92 g/mol
Exact Mass388.17
IUPAC Nameethyl 1-[2-(2-chlorophenoxy)ethyl]-4-phenylpiperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CC[NH+](CCOc2ccccc2Cl)CC1
InChIInChI=1S/C22H26ClNO3/c1-2-26-21(25)22(18-8-4-3-5-9-18)12-14-24(15-13-22)16-17-27-20-11-7-6-10-19(20)23/h3-11H,2,12-17H2,1H3/p+1
InChIKeyVPBCEYXQQUMBOH-UHFFFAOYSA-O
XLogP2.90
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 1-amino-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 86193109
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
ethyl 1-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate chloride
CID 21066
1-[2-(2-methylphenoxy)ethyl]piperidin-1-ium-4-carboxamide
CID 9442881
ethyl 1-methyl-3-phenylpyrrolidine-3-carboxylate
CID 154105831
1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium
CID 9442981
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
ethyl 1-(4-aminophenyl)-4-phenylpiperidine-4-carboxylate;dihydrochloride
CID 23619800
ethyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883684
bis[2-(2-chlorophenoxy)ethyl] oxalate
CID 68775442
4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid
CID 114451029

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-chlorophenoxy)ethyl]-4-phenylpiperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2-chlorophenoxy)ethyl]-4-phenylpiperidin-1-ium-4-carboxylate (CID 7459904) is ethyl 1-[2-(2-chlorophenoxy)ethyl]-4-phenylpiperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-chlorophenoxy)ethyl]-4-phenylpiperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-chlorophenoxy)ethyl]-4-phenylpiperidin-1-ium-4-carboxylate is CCOC(=O)C1(c2ccccc2)CC[NH+](CCOc2ccccc2Cl)CC1.
What is the InChIKey of ethyl 1-[2-(2-chlorophenoxy)ethyl]-4-phenylpiperidin-1-ium-4-carboxylate?
The InChIKey is VPBCEYXQQUMBOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26ClNO3/c1-2-26-21(25)22(18-8-4-3-5-9-18)12-14-24(15-13-22)16-17-27-20-11-7-6-10-19(20)23/h3-11H,2,12-17H2,1H3/p+1.
What are the key properties of ethyl 1-[2-(2-chlorophenoxy)ethyl]-4-phenylpiperidin-1-ium-4-carboxylate?
ethyl 1-[2-(2-chlorophenoxy)ethyl]-4-phenylpiperidin-1-ium-4-carboxylate has a molecular weight of 388.92 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-chlorophenoxy)ethyl]-4-phenylpiperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7459904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).