1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride

C16H26BrClN2O2 — CID 120905977

IUPAC1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
SMILESCCOc1c(Br)cc(CN2CC(C)NCC2C)cc1OC.Cl
InChIInChI=1S/C16H25BrN2O2.ClH/c1-5-21-16-14(17)6-13(7-15(16)20-4)10-19-9-11(2)18-8-12(19)3;/h6-7,11-12,18H,5,8-10H2,1-4H3;1H
InChIKeyCYHDBVMWDSSCAX-UHFFFAOYSA-N
MW393.75 g/mol
LogP3.46
Rot. Bonds5

About 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride

1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride (PubChem CID 120905977) has the molecular formula C16H26BrClN2O2 and a molecular weight of 393.75 g/mol. Its IUPAC name is 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
PubChem CID120905977
Molecular FormulaC16H26BrClN2O2
Molecular Weight393.75 g/mol
Exact Mass392.09
IUPAC Name1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
SMILESCCOc1c(Br)cc(CN2CC(C)NCC2C)cc1OC.Cl
InChIInChI=1S/C16H25BrN2O2.ClH/c1-5-21-16-14(17)6-13(7-15(16)20-4)10-19-9-11(2)18-8-12(19)3;/h6-7,11-12,18H,5,8-10H2,1-4H3;1H
InChIKeyCYHDBVMWDSSCAX-UHFFFAOYSA-N
XLogP3.46
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.75
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2,5-dimethylpiperazine
CID 120906034
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909053
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,5-dimethylpiperazine;hydrochloride
CID 120906285
1-[(3,5-dimethylphenyl)methyl]-2,5-dimethylpiperazine
CID 64844873
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040420
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781571
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594116
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-5-(2-methylpropyl)piperazine
CID 64841869
1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine
CID 81154820
(2S,5R)-1-benzyl-2,5-dimethylpiperazine
CID 23402345
1-[(2-bromo-5-fluorophenyl)methyl]-2,5-dimethylpiperazine
CID 64980595
(2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 162420385

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride?
The IUPAC name of 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride (CID 120905977) is 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride?
The canonical SMILES for 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride is CCOc1c(Br)cc(CN2CC(C)NCC2C)cc1OC.Cl.
What is the InChIKey of 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride?
The InChIKey is CYHDBVMWDSSCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2.ClH/c1-5-21-16-14(17)6-13(7-15(16)20-4)10-19-9-11(2)18-8-12(19)3;/h6-7,11-12,18H,5,8-10H2,1-4H3;1H.
What are the key properties of 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride?
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride has a molecular weight of 393.75 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride is sourced from PubChem (CID 120905977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).