1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine

C17H20BrN3O — CID 120767798

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
SMILESCOc1ccc(CN2CCNCC2c2cccnc2)cc1Br
InChIInChI=1S/C17H20BrN3O/c1-22-17-5-4-13(9-15(17)18)12-21-8-7-20-11-16(21)14-3-2-6-19-10-14/h2-6,9-10,16,20H,7-8,11-12H2,1H3
InChIKeyQQJIAONGXALCMT-UHFFFAOYSA-N
MW362.27 g/mol
LogP3.00
Rot. Bonds4

About 1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine

1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine (PubChem CID 120767798) has the molecular formula C17H20BrN3O and a molecular weight of 362.27 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
PubChem CID120767798
Molecular FormulaC17H20BrN3O
Molecular Weight362.27 g/mol
Exact Mass361.08
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
SMILESCOc1ccc(CN2CCNCC2c2cccnc2)cc1Br
InChIInChI=1S/C17H20BrN3O/c1-22-17-5-4-13(9-15(17)18)12-21-8-7-20-11-16(21)14-3-2-6-19-10-14/h2-6,9-10,16,20H,7-8,11-12H2,1H3
InChIKeyQQJIAONGXALCMT-UHFFFAOYSA-N
XLogP3.00
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxy-3-methylphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120767890
1-[[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine
CID 120768336
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754750
1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120768167
1-[(4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768234
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754788
1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine
CID 120767888
1-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120768105
1-[(4-bromophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120755894
1-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768294
1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768370
1-[(4-fluorophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754578

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine (CID 120767798) is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine is COc1ccc(CN2CCNCC2c2cccnc2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine?
The InChIKey is QQJIAONGXALCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O/c1-22-17-5-4-13(9-15(17)18)12-21-8-7-20-11-16(21)14-3-2-6-19-10-14/h2-6,9-10,16,20H,7-8,11-12H2,1H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine?
1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine has a molecular weight of 362.27 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine is sourced from PubChem (CID 120767798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).