4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine

C24H38BrNO2 — CID 23029026

IUPAC4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine
SMILESCOC1CCC(CCN2CCC(Cc3cc(OC(C)C)ccc3Br)CC2)CC1
InChIInChI=1S/C24H38BrNO2/c1-18(2)28-23-8-9-24(25)21(17-23)16-20-11-14-26(15-12-20)13-10-19-4-6-22(27-3)7-5-19/h8-9,17-20,22H,4-7,10-16H2,1-3H3
InChIKeyMTNLLUONEUVQEQ-UHFFFAOYSA-N
MW452.48 g/mol
LogP6.09
Rot. Bonds8

About 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine

4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine (PubChem CID 23029026) has the molecular formula C24H38BrNO2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine.

Molecular Properties

Compound Name4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine
PubChem CID23029026
Molecular FormulaC24H38BrNO2
Molecular Weight452.48 g/mol
Exact Mass451.21
IUPAC Name4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine
SMILESCOC1CCC(CCN2CCC(Cc3cc(OC(C)C)ccc3Br)CC2)CC1
InChIInChI=1S/C24H38BrNO2/c1-18(2)28-23-8-9-24(25)21(17-23)16-20-11-14-26(15-12-20)13-10-19-4-6-22(27-3)7-5-19/h8-9,17-20,22H,4-7,10-16H2,1-3H3
InChIKeyMTNLLUONEUVQEQ-UHFFFAOYSA-N
XLogP6.09
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-3-ethylurea
CID 23030127
1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone
CID 23028959
4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine
CID 12968882
N-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-2-methoxyacetamide
CID 23030061
4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine
CID 23029159
2-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanol
CID 23029899
4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]-N-(methylsulfamoyl)cyclohexan-1-amine
CID 23029745
N-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-2-hydroxyacetamide
CID 23029192
N-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propane-1-sulfonamide
CID 91017592
methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
CID 23029234
1-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23029903
3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3,4-dihydro-2H-quinoline
CID 23029522

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine?
The IUPAC name of 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine (CID 23029026) is 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine.
What is the SMILES notation for 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine?
The canonical SMILES for 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine is COC1CCC(CCN2CCC(Cc3cc(OC(C)C)ccc3Br)CC2)CC1.
What is the InChIKey of 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine?
The InChIKey is MTNLLUONEUVQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38BrNO2/c1-18(2)28-23-8-9-24(25)21(17-23)16-20-11-14-26(15-12-20)13-10-19-4-6-22(27-3)7-5-19/h8-9,17-20,22H,4-7,10-16H2,1-3H3.
What are the key properties of 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine?
4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine has a molecular weight of 452.48 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine is sourced from PubChem (CID 23029026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).