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

C18H26BrNO3 — CID 6460985

IUPACethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCCOc2ccccc2Br)CC1
InChIInChI=1S/C18H26BrNO3/c1-2-22-18(21)15-9-12-20(13-10-15)11-5-6-14-23-17-8-4-3-7-16(17)19/h3-4,7-8,15H,2,5-6,9-14H2,1H3
InChIKeyMPWNPHSOWCPUFN-UHFFFAOYSA-N
MW384.31 g/mol
LogP3.88
Rot. Bonds8

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

ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate (PubChem CID 6460985) has the molecular formula C18H26BrNO3 and a molecular weight of 384.31 g/mol. Its IUPAC name is ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate
PubChem CID6460985
Molecular FormulaC18H26BrNO3
Molecular Weight384.31 g/mol
Exact Mass383.11
IUPAC Nameethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCCOc2ccccc2Br)CC1
InChIInChI=1S/C18H26BrNO3/c1-2-22-18(21)15-9-12-20(13-10-15)11-5-6-14-23-17-8-4-3-7-16(17)19/h3-4,7-8,15H,2,5-6,9-14H2,1H3
InChIKeyMPWNPHSOWCPUFN-UHFFFAOYSA-N
XLogP3.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 53.88
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-[2-(2-propoxyphenoxy)ethyl]piperidine-4-carboxylate
CID 6457402
1-[4-(2-bromophenoxy)butyl]-4-methylpiperidine
CID 2888107
ethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate
CID 6460755
ethyl 1-(3-naphthalen-2-yloxypropyl)piperidine-4-carboxylate
CID 6459062
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114
1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
ethyl 1-heptylpiperidine-4-carboxylate
CID 11777142
1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine
CID 176718659
ethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate
CID 6461813
ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate
CID 7124046
1-[3-(2-bromophenoxy)propyl]piperidin-4-one
CID 39452155
1-[4-(2-bromophenoxy)butyl]piperazine
CID 2944247

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate (CID 6460985) is ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCCCOc2ccccc2Br)CC1.
What is the InChIKey of ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate?
The InChIKey is MPWNPHSOWCPUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO3/c1-2-22-18(21)15-9-12-20(13-10-15)11-5-6-14-23-17-8-4-3-7-16(17)19/h3-4,7-8,15H,2,5-6,9-14H2,1H3.
What are the key properties of ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate?
ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate has a molecular weight of 384.31 g/mol, XLogP of 3.88, 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-bromophenoxy)butyl]piperidine-4-carboxylate is sourced from PubChem (CID 6460985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).