ethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate

C19H28ClNO3 — CID 6460755

IUPACethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCCOc2ccc(C)cc2Cl)CC1
InChIInChI=1S/C19H28ClNO3/c1-3-23-19(22)16-8-11-21(12-9-16)10-4-5-13-24-18-7-6-15(2)14-17(18)20/h6-7,14,16H,3-5,8-13H2,1-2H3
InChIKeyUWGORDZOXVCJSZ-UHFFFAOYSA-N
MW353.89 g/mol
LogP4.08
Rot. Bonds8

About ethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate

ethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate (PubChem CID 6460755) has the molecular formula C19H28ClNO3 and a molecular weight of 353.89 g/mol. Its IUPAC name is ethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate
PubChem CID6460755
Molecular FormulaC19H28ClNO3
Molecular Weight353.89 g/mol
Exact Mass353.18
IUPAC Nameethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCCOc2ccc(C)cc2Cl)CC1
InChIInChI=1S/C19H28ClNO3/c1-3-23-19(22)16-8-11-21(12-9-16)10-4-5-13-24-18-7-6-15(2)14-17(18)20/h6-7,14,16H,3-5,8-13H2,1-2H3
InChIKeyUWGORDZOXVCJSZ-UHFFFAOYSA-N
XLogP4.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate
CID 6460985
ethyl 1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine-4-carboxylate
CID 6458009
ethyl 1-[2-(4-chlorophenoxy)ethyl]piperidine-4-carboxylate
CID 27186861
ethyl 1-[(2-methoxy-5-methylphenyl)methyl]piperidine-4-carboxylate
CID 60670285
ethyl 1-[2-(2-propoxyphenoxy)ethyl]piperidine-4-carboxylate
CID 6457402
ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride
CID 6461141
ethyl 1-(3-naphthalen-2-yloxypropyl)piperidine-4-carboxylate
CID 6459062
5-(4-ethoxycarbonylpiperidin-1-yl)pentanoic acid
CID 118951815
ethyl 1-heptylpiperidine-4-carboxylate
CID 11777142
ethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate
CID 6461813
1-[4-(2,5-dimethylphenoxy)butyl]-4-methylpiperidine
CID 40804379
ethyl 1-(3-azidopropyl)piperidine-4-carboxylate
CID 61396666

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate (CID 6460755) is ethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCCCOc2ccc(C)cc2Cl)CC1.
What is the InChIKey of ethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate?
The InChIKey is UWGORDZOXVCJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNO3/c1-3-23-19(22)16-8-11-21(12-9-16)10-4-5-13-24-18-7-6-15(2)14-17(18)20/h6-7,14,16H,3-5,8-13H2,1-2H3.
What are the key properties of ethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate?
ethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate has a molecular weight of 353.89 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate is sourced from PubChem (CID 6460755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).