1-(4-chlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

C19H20ClN3O3 — CID 3498566

IUPAC1-(4-chlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O3/c20-16-3-1-15(2-4-16)19(24)9-10-21-11-13-22(14-12-21)17-5-7-18(8-6-17)23(25)26/h1-8H,9-14H2
InChIKeyGAEASSKGAXIANV-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.64
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

1-(4-chlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 3498566) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
PubChem CID3498566
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name1-(4-chlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O3/c20-16-3-1-15(2-4-16)19(24)9-10-21-11-13-22(14-12-21)17-5-7-18(8-6-17)23(25)26/h1-8H,9-14H2
InChIKeyGAEASSKGAXIANV-UHFFFAOYSA-N
XLogP3.64
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 1-(4-chlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (CID 3498566) is 1-(4-chlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is O=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is GAEASSKGAXIANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c20-16-3-1-15(2-4-16)19(24)9-10-21-11-13-22(14-12-21)17-5-7-18(8-6-17)23(25)26/h1-8H,9-14H2.
What are the key properties of 1-(4-chlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
1-(4-chlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 373.84 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 3498566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).