2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride

C17H20Cl4N4O — CID 119844349

IUPAC2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.Nc1ccc(CC(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C17H18Cl2N4O.2ClH/c18-13-10-15(19)17(21-11-13)23-7-5-22(6-8-23)16(24)9-12-1-3-14(20)4-2-12;;/h1-4,10-11H,5-9,20H2;2*1H
InChIKeyAYGGQLFSMPBTRL-UHFFFAOYSA-N
MW438.19 g/mol
LogP3.71
Rot. Bonds3

About 2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride

2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 119844349) has the molecular formula C17H20Cl4N4O and a molecular weight of 438.19 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride
PubChem CID119844349
Molecular FormulaC17H20Cl4N4O
Molecular Weight438.19 g/mol
Exact Mass436.04
IUPAC Name2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.Nc1ccc(CC(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C17H18Cl2N4O.2ClH/c18-13-10-15(19)17(21-11-13)23-7-5-22(6-8-23)16(24)9-12-1-3-14(20)4-2-12;;/h1-4,10-11H,5-9,20H2;2*1H
InChIKeyAYGGQLFSMPBTRL-UHFFFAOYSA-N
XLogP3.71
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.19
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride (CID 119844349) is 2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride is Cl.Cl.Nc1ccc(CC(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is AYGGQLFSMPBTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O.2ClH/c18-13-10-15(19)17(21-11-13)23-7-5-22(6-8-23)16(24)9-12-1-3-14(20)4-2-12;;/h1-4,10-11H,5-9,20H2;2*1H.
What are the key properties of 2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride?
2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 438.19 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119844349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).