(6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone

C16H16BrN3O — CID 66464052

IUPAC(6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Br)nc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H16BrN3O/c17-15-7-6-13(12-18-15)16(21)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyHHKFSAYBEMROEJ-UHFFFAOYSA-N
MW346.23 g/mol
LogP2.81
Rot. Bonds2

About (6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone

(6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone (PubChem CID 66464052) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is (6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone
PubChem CID66464052
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name(6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Br)nc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H16BrN3O/c17-15-7-6-13(12-18-15)16(21)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyHHKFSAYBEMROEJ-UHFFFAOYSA-N
XLogP2.81
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-methylpyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 96588033
(4-phenylpiperazin-1-yl)-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]methanone
CID 91952840
6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-morpholin-4-ylmethanone
CID 160724807
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
(6-bromo-3-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 66462671
[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249944
[2-(diethylamino)pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109261104
[2-(N-methylanilino)pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109261118
[6-(4-ethylanilino)-3-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109159635
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
(4-methylpiperazin-1-yl)-[5-(4-phenylpiperazine-1-carbonyl)-3-pyridinyl]methanone
CID 109104427
2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 66462658

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of (6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone (CID 66464052) is (6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone is O=C(c1ccc(Br)nc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is HHKFSAYBEMROEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c17-15-7-6-13(12-18-15)16(21)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11H2.
What are the key properties of (6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone?
(6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 346.23 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 66464052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).