(4-benzylpiperazin-1-yl)-(5-bromo-3-pyridinyl)methanone

C17H18BrN3O — CID 1232447

IUPAC(4-benzylpiperazin-1-yl)-(5-bromo-3-pyridinyl)methanone
SMILESO=C(c1cncc(Br)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H18BrN3O/c18-16-10-15(11-19-12-16)17(22)21-8-6-20(7-9-21)13-14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2
InChIKeyRFYSOVQOHGBFCG-UHFFFAOYSA-N
MW360.25 g/mol
LogP2.80
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(5-bromo-3-pyridinyl)methanone

(4-benzylpiperazin-1-yl)-(5-bromo-3-pyridinyl)methanone (PubChem CID 1232447) has the molecular formula C17H18BrN3O and a molecular weight of 360.25 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(5-bromo-3-pyridinyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(5-bromo-3-pyridinyl)methanone
PubChem CID1232447
Molecular FormulaC17H18BrN3O
Molecular Weight360.25 g/mol
Exact Mass359.06
IUPAC Name(4-benzylpiperazin-1-yl)-(5-bromo-3-pyridinyl)methanone
SMILESO=C(c1cncc(Br)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H18BrN3O/c18-16-10-15(11-19-12-16)17(22)21-8-6-20(7-9-21)13-14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2
InChIKeyRFYSOVQOHGBFCG-UHFFFAOYSA-N
XLogP2.80
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(5-bromo-3-pyridinyl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(5-bromo-3-pyridinyl)methanone (CID 1232447) is (4-benzylpiperazin-1-yl)-(5-bromo-3-pyridinyl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(5-bromo-3-pyridinyl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(5-bromo-3-pyridinyl)methanone is O=C(c1cncc(Br)c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(5-bromo-3-pyridinyl)methanone?
The InChIKey is RFYSOVQOHGBFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O/c18-16-10-15(11-19-12-16)17(22)21-8-6-20(7-9-21)13-14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2.
What are the key properties of (4-benzylpiperazin-1-yl)-(5-bromo-3-pyridinyl)methanone?
(4-benzylpiperazin-1-yl)-(5-bromo-3-pyridinyl)methanone has a molecular weight of 360.25 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(5-bromo-3-pyridinyl)methanone is sourced from PubChem (CID 1232447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).