1-[(3-bromo-4-methoxyphenyl)methyl]-2,5-diethyl-5-methylpiperazine

C17H27BrN2O — CID 64848478

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-2,5-diethyl-5-methylpiperazine
SMILESCCC1CNC(C)(CC)CN1Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C17H27BrN2O/c1-5-14-10-19-17(3,6-2)12-20(14)11-13-7-8-16(21-4)15(18)9-13/h7-9,14,19H,5-6,10-12H2,1-4H3
InChIKeyDECOLVJQZREQPJ-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.81
Rot. Bonds5

About 1-[(3-bromo-4-methoxyphenyl)methyl]-2,5-diethyl-5-methylpiperazine

1-[(3-bromo-4-methoxyphenyl)methyl]-2,5-diethyl-5-methylpiperazine (PubChem CID 64848478) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-2,5-diethyl-5-methylpiperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-2,5-diethyl-5-methylpiperazine
PubChem CID64848478
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-2,5-diethyl-5-methylpiperazine
SMILESCCC1CNC(C)(CC)CN1Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C17H27BrN2O/c1-5-14-10-19-17(3,6-2)12-20(14)11-13-7-8-16(21-4)15(18)9-13/h7-9,14,19H,5-6,10-12H2,1-4H3
InChIKeyDECOLVJQZREQPJ-UHFFFAOYSA-N
XLogP3.81
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2,5-diethyl-5-methylpiperazine?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2,5-diethyl-5-methylpiperazine (CID 64848478) is 1-[(3-bromo-4-methoxyphenyl)methyl]-2,5-diethyl-5-methylpiperazine.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-2,5-diethyl-5-methylpiperazine?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-2,5-diethyl-5-methylpiperazine is CCC1CNC(C)(CC)CN1Cc1ccc(OC)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-2,5-diethyl-5-methylpiperazine?
The InChIKey is DECOLVJQZREQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-5-14-10-19-17(3,6-2)12-20(14)11-13-7-8-16(21-4)15(18)9-13/h7-9,14,19H,5-6,10-12H2,1-4H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-2,5-diethyl-5-methylpiperazine?
1-[(3-bromo-4-methoxyphenyl)methyl]-2,5-diethyl-5-methylpiperazine has a molecular weight of 355.32 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-2,5-diethyl-5-methylpiperazine is sourced from PubChem (CID 64848478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).