ethyl 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carboxylate

C26H33BrN2O2 — CID 24739555

IUPACethyl 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C26H33BrN2O2/c1-2-31-25(30)29-16-6-15-26(20-29,22-7-4-3-5-8-22)23-13-17-28(18-14-23)19-21-9-11-24(27)12-10-21/h3-5,7-12,23H,2,6,13-20H2,1H3
InChIKeyJJIYEGDBRNLQID-UHFFFAOYSA-N
MW485.47 g/mol
LogP5.85
Rot. Bonds5

About ethyl 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carboxylate

ethyl 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carboxylate (PubChem CID 24739555) has the molecular formula C26H33BrN2O2 and a molecular weight of 485.47 g/mol. Its IUPAC name is ethyl 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carboxylate
PubChem CID24739555
Molecular FormulaC26H33BrN2O2
Molecular Weight485.47 g/mol
Exact Mass484.17
IUPAC Nameethyl 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C26H33BrN2O2/c1-2-31-25(30)29-16-6-15-26(20-29,22-7-4-3-5-8-22)23-13-17-28(18-14-23)19-21-9-11-24(27)12-10-21/h3-5,7-12,23H,2,6,13-20H2,1H3
InChIKeyJJIYEGDBRNLQID-UHFFFAOYSA-N
XLogP5.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carboxylate?
The IUPAC name of ethyl 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carboxylate (CID 24739555) is ethyl 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carboxylate?
The canonical SMILES for ethyl 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carboxylate is CCOC(=O)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1.
What is the InChIKey of ethyl 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carboxylate?
The InChIKey is JJIYEGDBRNLQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN2O2/c1-2-31-25(30)29-16-6-15-26(20-29,22-7-4-3-5-8-22)23-13-17-28(18-14-23)19-21-9-11-24(27)12-10-21/h3-5,7-12,23H,2,6,13-20H2,1H3.
What are the key properties of ethyl 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carboxylate?
ethyl 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carboxylate has a molecular weight of 485.47 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 24739555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).