2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride

C19H24Cl2N4O3 — CID 120669832

IUPAC2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCc1ccc(C(N)C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc1.Cl.Cl
InChIInChI=1S/C19H22N4O3.2ClH/c1-14-5-7-15(8-6-14)18(20)19(24)22-11-9-21(10-12-22)16-3-2-4-17(13-16)23(25)26;;/h2-8,13,18H,9-12,20H2,1H3;2*1H
InChIKeyZVNDZYUUAHWMML-UHFFFAOYSA-N
MW427.33 g/mol
LogP3.10
Rot. Bonds4

About 2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride

2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 120669832) has the molecular formula C19H24Cl2N4O3 and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride
PubChem CID120669832
Molecular FormulaC19H24Cl2N4O3
Molecular Weight427.33 g/mol
Exact Mass426.12
IUPAC Name2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCc1ccc(C(N)C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc1.Cl.Cl
InChIInChI=1S/C19H22N4O3.2ClH/c1-14-5-7-15(8-6-14)18(20)19(24)22-11-9-21(10-12-22)16-3-2-4-17(13-16)23(25)26;;/h2-8,13,18H,9-12,20H2,1H3;2*1H
InChIKeyZVNDZYUUAHWMML-UHFFFAOYSA-N
XLogP3.10
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119858407
2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120666638
2-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119858335
3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one
CID 61260337
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
(5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 47041945
2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
CID 114327555
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
(1-aminocyclopentyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119858355
2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55742604
7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride
CID 119858319
N,4-dimethyl-N-[4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 55780841

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride (CID 120669832) is 2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride is Cc1ccc(C(N)C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc1.Cl.Cl.
What is the InChIKey of 2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is ZVNDZYUUAHWMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3.2ClH/c1-14-5-7-15(8-6-14)18(20)19(24)22-11-9-21(10-12-22)16-3-2-4-17(13-16)23(25)26;;/h2-8,13,18H,9-12,20H2,1H3;2*1H.
What are the key properties of 2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride?
2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 427.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 120669832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).