5-[4-[2-(3-bromophenoxy)ethyl]piperazine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one

C32H36BrN3O4 — CID 166345350

IUPAC5-[4-[2-(3-bromophenoxy)ethyl]piperazine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one
SMILESCOc1ccc(C2C(C(=O)N3CCN(CCOc4cccc(Br)c4)CC3)CCC(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C32H36BrN3O4/c1-23-6-10-26(11-7-23)36-30(37)15-14-29(31(36)24-8-12-27(39-2)13-9-24)32(38)35-18-16-34(17-19-35)20-21-40-28-5-3-4-25(33)22-28/h3-13,22,29,31H,14-21H2,1-2H3
InChIKeyPPZDJEQLIKVRLB-UHFFFAOYSA-N
MW606.56 g/mol
LogP5.47
Rot. Bonds8

About 5-[4-[2-(3-bromophenoxy)ethyl]piperazine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one

5-[4-[2-(3-bromophenoxy)ethyl]piperazine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one (PubChem CID 166345350) has the molecular formula C32H36BrN3O4 and a molecular weight of 606.56 g/mol. Its IUPAC name is 5-[4-[2-(3-bromophenoxy)ethyl]piperazine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one.

Molecular Properties

Compound Name5-[4-[2-(3-bromophenoxy)ethyl]piperazine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one
PubChem CID166345350
Molecular FormulaC32H36BrN3O4
Molecular Weight606.56 g/mol
Exact Mass605.19
IUPAC Name5-[4-[2-(3-bromophenoxy)ethyl]piperazine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one
SMILESCOc1ccc(C2C(C(=O)N3CCN(CCOc4cccc(Br)c4)CC3)CCC(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C32H36BrN3O4/c1-23-6-10-26(11-7-23)36-30(37)15-14-29(31(36)24-8-12-27(39-2)13-9-24)32(38)35-18-16-34(17-19-35)20-21-40-28-5-3-4-25(33)22-28/h3-13,22,29,31H,14-21H2,1-2H3
InChIKeyPPZDJEQLIKVRLB-UHFFFAOYSA-N
XLogP5.47
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.56
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3-bromophenoxy)ethyl]piperazine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one?
The IUPAC name of 5-[4-[2-(3-bromophenoxy)ethyl]piperazine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one (CID 166345350) is 5-[4-[2-(3-bromophenoxy)ethyl]piperazine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one.
What is the SMILES notation for 5-[4-[2-(3-bromophenoxy)ethyl]piperazine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one?
The canonical SMILES for 5-[4-[2-(3-bromophenoxy)ethyl]piperazine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one is COc1ccc(C2C(C(=O)N3CCN(CCOc4cccc(Br)c4)CC3)CCC(=O)N2c2ccc(C)cc2)cc1.
What is the InChIKey of 5-[4-[2-(3-bromophenoxy)ethyl]piperazine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one?
The InChIKey is PPZDJEQLIKVRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrN3O4/c1-23-6-10-26(11-7-23)36-30(37)15-14-29(31(36)24-8-12-27(39-2)13-9-24)32(38)35-18-16-34(17-19-35)20-21-40-28-5-3-4-25(33)22-28/h3-13,22,29,31H,14-21H2,1-2H3.
What are the key properties of 5-[4-[2-(3-bromophenoxy)ethyl]piperazine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one?
5-[4-[2-(3-bromophenoxy)ethyl]piperazine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one has a molecular weight of 606.56 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3-bromophenoxy)ethyl]piperazine-1-carbonyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)piperidin-2-one is sourced from PubChem (CID 166345350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).