ethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate

C20H31NO4 — CID 6461813

IUPACethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCOc2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C20H31NO4/c1-4-23-20(22)17-10-13-21(14-11-17)12-5-15-24-18-6-8-19(9-7-18)25-16(2)3/h6-9,16-17H,4-5,10-15H2,1-3H3
InChIKeyPEBWRLXQROHUBK-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.52
Rot. Bonds9

About ethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate

ethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate (PubChem CID 6461813) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is ethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate
PubChem CID6461813
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nameethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCOc2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C20H31NO4/c1-4-23-20(22)17-10-13-21(14-11-17)12-5-15-24-18-6-8-19(9-7-18)25-16(2)3/h6-9,16-17H,4-5,10-15H2,1-3H3
InChIKeyPEBWRLXQROHUBK-UHFFFAOYSA-N
XLogP3.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3-naphthalen-2-yloxypropyl)piperidine-4-carboxylate
CID 6459062
ethyl 1-[2-(4-chlorophenoxy)ethyl]piperidine-4-carboxylate
CID 27186861
ethyl 1-heptylpiperidine-4-carboxylate
CID 11777142
ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate
CID 6460985
1-[3-(4-tert-butylphenoxy)propyl]piperidine-4-carboxamide
CID 9443262
ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
CID 17230839
ethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate
CID 6460755
N-[(4-chlorophenoxy)-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]methyl]acetamide
CID 153436133
ethyl 1-[2-[4-(pyridin-3-ylmethyl)phenoxy]ethyl]piperidine-4-carboxylate
CID 23553352
5-(4-ethoxycarbonylpiperidin-1-yl)pentanoic acid
CID 118951815
ethyl 1-[2-(2-propoxyphenoxy)ethyl]piperidine-4-carboxylate
CID 6457402
ethyl 1-[2-[4-(2-phenoxyethoxy)anilino]acetyl]piperidine-4-carboxylate
CID 54822989

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate (CID 6461813) is ethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCCOc2ccc(OC(C)C)cc2)CC1.
What is the InChIKey of ethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate?
The InChIKey is PEBWRLXQROHUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-4-23-20(22)17-10-13-21(14-11-17)12-5-15-24-18-6-8-19(9-7-18)25-16(2)3/h6-9,16-17H,4-5,10-15H2,1-3H3.
What are the key properties of ethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate?
ethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate has a molecular weight of 349.47 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate is sourced from PubChem (CID 6461813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).