(2-aminophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride

C16H19BrCl2N4O — CID 119946518

IUPAC(2-aminophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Nc1ccccc1C(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C16H17BrN4O.2ClH/c17-12-5-6-15(19-11-12)20-7-9-21(10-8-20)16(22)13-3-1-2-4-14(13)18;;/h1-6,11H,7-10,18H2;2*1H
InChIKeyQOEIKVQJIUWZFI-UHFFFAOYSA-N
MW434.17 g/mol
LogP3.23
Rot. Bonds2

About (2-aminophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride

(2-aminophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119946518) has the molecular formula C16H19BrCl2N4O and a molecular weight of 434.17 g/mol. Its IUPAC name is (2-aminophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(2-aminophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID119946518
Molecular FormulaC16H19BrCl2N4O
Molecular Weight434.17 g/mol
Exact Mass432.01
IUPAC Name(2-aminophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Nc1ccccc1C(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C16H17BrN4O.2ClH/c17-12-5-6-15(19-11-12)20-7-9-21(10-8-20)16(22)13-3-1-2-4-14(13)18;;/h1-6,11H,7-10,18H2;2*1H
InChIKeyQOEIKVQJIUWZFI-UHFFFAOYSA-N
XLogP3.23
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.17
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5-amino-2-methylphenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride
CID 120641996
(2-anilinophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 35373575
2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 60945383
6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971605
[3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 55656561
(2R)-2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 103929235
3-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-methylpropan-1-one
CID 62668903
(2-aminophenyl)-piperidin-1-ylmethanone
CID 558730
(2-aminophenyl)-(azepan-1-yl)methanone
CID 726247
[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
CID 86981441
(2-aminophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3648748
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 54871341

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (2-aminophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride (CID 119946518) is (2-aminophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (2-aminophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (2-aminophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.Nc1ccccc1C(=O)N1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of (2-aminophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is QOEIKVQJIUWZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O.2ClH/c17-12-5-6-15(19-11-12)20-7-9-21(10-8-20)16(22)13-3-1-2-4-14(13)18;;/h1-6,11H,7-10,18H2;2*1H.
What are the key properties of (2-aminophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride?
(2-aminophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 434.17 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119946518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).