(3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone

C17H18BrN3O — CID 120730620

IUPAC(3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCNCC2c2cccnc2)cc1Br
InChIInChI=1S/C17H18BrN3O/c1-12-4-5-13(9-15(12)18)17(22)21-8-7-20-11-16(21)14-3-2-6-19-10-14/h2-6,9-10,16,20H,7-8,11H2,1H3
InChIKeyHXFKXDBCOPPRCR-UHFFFAOYSA-N
MW360.26 g/mol
LogP2.94
Rot. Bonds2

About (3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone

(3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone (PubChem CID 120730620) has the molecular formula C17H18BrN3O and a molecular weight of 360.26 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
PubChem CID120730620
Molecular FormulaC17H18BrN3O
Molecular Weight360.26 g/mol
Exact Mass359.06
IUPAC Name(3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCNCC2c2cccnc2)cc1Br
InChIInChI=1S/C17H18BrN3O/c1-12-4-5-13(9-15(12)18)17(22)21-8-7-20-11-16(21)14-3-2-6-19-10-14/h2-6,9-10,16,20H,7-8,11H2,1H3
InChIKeyHXFKXDBCOPPRCR-UHFFFAOYSA-N
XLogP2.94
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-4-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729585
(3-fluoro-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731159
(4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120732014
N-[2-methyl-5-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 120732089
N-[3-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 120731720
(3,5-dimethoxy-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731703
[4-(3,5-dimethylpyrazol-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120731736
(4-propylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729165
(5-methylpyrazin-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120728916
[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120732299
[4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730890
[4-(4-methylpyrazol-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120732507

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of (3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone (CID 120730620) is (3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone is Cc1ccc(C(=O)N2CCNCC2c2cccnc2)cc1Br.
What is the InChIKey of (3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone?
The InChIKey is HXFKXDBCOPPRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O/c1-12-4-5-13(9-15(12)18)17(22)21-8-7-20-11-16(21)14-3-2-6-19-10-14/h2-6,9-10,16,20H,7-8,11H2,1H3.
What are the key properties of (3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone?
(3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone has a molecular weight of 360.26 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 120730620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).