2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methylacetamide

C18H19Cl2N5O3 — CID 166033993

IUPAC2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(c2ncc(Cl)cc2[N+](=O)[O-])C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H19Cl2N5O3/c1-21-17(26)11-23-6-7-24(16(10-23)12-2-4-13(19)5-3-12)18-15(25(27)28)8-14(20)9-22-18/h2-5,8-9,16H,6-7,10-11H2,1H3,(H,21,26)
InChIKeyIVRGGAWXDAMAKG-UHFFFAOYSA-N
MW424.29 g/mol
LogP2.91
Rot. Bonds5

About 2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methylacetamide

2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methylacetamide (PubChem CID 166033993) has the molecular formula C18H19Cl2N5O3 and a molecular weight of 424.29 g/mol. Its IUPAC name is 2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methylacetamide
PubChem CID166033993
Molecular FormulaC18H19Cl2N5O3
Molecular Weight424.29 g/mol
Exact Mass423.09
IUPAC Name2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(c2ncc(Cl)cc2[N+](=O)[O-])C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H19Cl2N5O3/c1-21-17(26)11-23-6-7-24(16(10-23)12-2-4-13(19)5-3-12)18-15(25(27)28)8-14(20)9-22-18/h2-5,8-9,16H,6-7,10-11H2,1H3,(H,21,26)
InChIKeyIVRGGAWXDAMAKG-UHFFFAOYSA-N
XLogP2.91
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methylacetamide (CID 166033993) is 2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methylacetamide is CNC(=O)CN1CCN(c2ncc(Cl)cc2[N+](=O)[O-])C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methylacetamide?
The InChIKey is IVRGGAWXDAMAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5O3/c1-21-17(26)11-23-6-7-24(16(10-23)12-2-4-13(19)5-3-12)18-15(25(27)28)8-14(20)9-22-18/h2-5,8-9,16H,6-7,10-11H2,1H3,(H,21,26).
What are the key properties of 2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methylacetamide?
2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methylacetamide has a molecular weight of 424.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 166033993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).