1-(4-bromo-3-methoxyphenyl)-4-[(2-phenylcyclopropyl)methyl]piperidine

C22H26BrNO — CID 23513751

IUPAC1-(4-bromo-3-methoxyphenyl)-4-[(2-phenylcyclopropyl)methyl]piperidine
SMILESCOc1cc(N2CCC(CC3CC3c3ccccc3)CC2)ccc1Br
InChIInChI=1S/C22H26BrNO/c1-25-22-15-19(7-8-21(22)23)24-11-9-16(10-12-24)13-18-14-20(18)17-5-3-2-4-6-17/h2-8,15-16,18,20H,9-14H2,1H3
InChIKeyZQJVKGBGOWOOME-UHFFFAOYSA-N
MW400.36 g/mol
LogP5.87
Rot. Bonds5

About 1-(4-bromo-3-methoxyphenyl)-4-[(2-phenylcyclopropyl)methyl]piperidine

1-(4-bromo-3-methoxyphenyl)-4-[(2-phenylcyclopropyl)methyl]piperidine (PubChem CID 23513751) has the molecular formula C22H26BrNO and a molecular weight of 400.36 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxyphenyl)-4-[(2-phenylcyclopropyl)methyl]piperidine.

Molecular Properties

Compound Name1-(4-bromo-3-methoxyphenyl)-4-[(2-phenylcyclopropyl)methyl]piperidine
PubChem CID23513751
Molecular FormulaC22H26BrNO
Molecular Weight400.36 g/mol
Exact Mass399.12
IUPAC Name1-(4-bromo-3-methoxyphenyl)-4-[(2-phenylcyclopropyl)methyl]piperidine
SMILESCOc1cc(N2CCC(CC3CC3c3ccccc3)CC2)ccc1Br
InChIInChI=1S/C22H26BrNO/c1-25-22-15-19(7-8-21(22)23)24-11-9-16(10-12-24)13-18-14-20(18)17-5-3-2-4-6-17/h2-8,15-16,18,20H,9-14H2,1H3
InChIKeyZQJVKGBGOWOOME-UHFFFAOYSA-N
XLogP5.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.36
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxyphenyl)-4-[(2-phenylcyclopropyl)methyl]piperidine?
The IUPAC name of 1-(4-bromo-3-methoxyphenyl)-4-[(2-phenylcyclopropyl)methyl]piperidine (CID 23513751) is 1-(4-bromo-3-methoxyphenyl)-4-[(2-phenylcyclopropyl)methyl]piperidine.
What is the SMILES notation for 1-(4-bromo-3-methoxyphenyl)-4-[(2-phenylcyclopropyl)methyl]piperidine?
The canonical SMILES for 1-(4-bromo-3-methoxyphenyl)-4-[(2-phenylcyclopropyl)methyl]piperidine is COc1cc(N2CCC(CC3CC3c3ccccc3)CC2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methoxyphenyl)-4-[(2-phenylcyclopropyl)methyl]piperidine?
The InChIKey is ZQJVKGBGOWOOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO/c1-25-22-15-19(7-8-21(22)23)24-11-9-16(10-12-24)13-18-14-20(18)17-5-3-2-4-6-17/h2-8,15-16,18,20H,9-14H2,1H3.
What are the key properties of 1-(4-bromo-3-methoxyphenyl)-4-[(2-phenylcyclopropyl)methyl]piperidine?
1-(4-bromo-3-methoxyphenyl)-4-[(2-phenylcyclopropyl)methyl]piperidine has a molecular weight of 400.36 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methoxyphenyl)-4-[(2-phenylcyclopropyl)methyl]piperidine is sourced from PubChem (CID 23513751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).