2-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride

C19H24Cl2N4O3 — CID 119858335

IUPAC2-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCl.Cl.NC(Cc1ccccc1)C(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H22N4O3.2ClH/c20-18(13-15-5-2-1-3-6-15)19(24)22-11-9-21(10-12-22)16-7-4-8-17(14-16)23(25)26;;/h1-8,14,18H,9-13,20H2;2*1H
InChIKeySAXFLFZCEMDYCV-UHFFFAOYSA-N
MW427.33 g/mol
LogP2.66
Rot. Bonds5

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

2-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride (PubChem CID 119858335) has the molecular formula C19H24Cl2N4O3 and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
PubChem CID119858335
Molecular FormulaC19H24Cl2N4O3
Molecular Weight427.33 g/mol
Exact Mass426.12
IUPAC Name2-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCl.Cl.NC(Cc1ccccc1)C(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H22N4O3.2ClH/c20-18(13-15-5-2-1-3-6-15)19(24)22-11-9-21(10-12-22)16-7-4-8-17(14-16)23(25)26;;/h1-8,14,18H,9-13,20H2;2*1H
InChIKeySAXFLFZCEMDYCV-UHFFFAOYSA-N
XLogP2.66
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The IUPAC name of 2-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride (CID 119858335) is 2-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride is Cl.Cl.NC(Cc1ccccc1)C(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The InChIKey is SAXFLFZCEMDYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3.2ClH/c20-18(13-15-5-2-1-3-6-15)19(24)22-11-9-21(10-12-22)16-7-4-8-17(14-16)23(25)26;;/h1-8,14,18H,9-13,20H2;2*1H.
What are the key properties of 2-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
2-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride has a molecular weight of 427.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119858335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).