(4-chlorophenyl)-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methanone

C19H20ClN3O3 — CID 2890932

IUPAC(4-chlorophenyl)-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methanone
SMILESCCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20ClN3O3/c1-2-21-9-11-22(12-10-21)18-8-7-16(23(25)26)13-17(18)19(24)14-3-5-15(20)6-4-14/h3-8,13H,2,9-12H2,1H3
InChIKeyWTPMCLVFWZNZLZ-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.62
Rot. Bonds5

About (4-chlorophenyl)-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methanone

(4-chlorophenyl)-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methanone (PubChem CID 2890932) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methanone
PubChem CID2890932
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name(4-chlorophenyl)-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methanone
SMILESCCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20ClN3O3/c1-2-21-9-11-22(12-10-21)18-8-7-16(23(25)26)13-17(18)19(24)14-3-5-15(20)6-4-14/h3-8,13H,2,9-12H2,1H3
InChIKeyWTPMCLVFWZNZLZ-UHFFFAOYSA-N
XLogP3.62
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.62
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 (4-chlorophenyl)-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methanone?
The IUPAC name of (4-chlorophenyl)-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methanone (CID 2890932) is (4-chlorophenyl)-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methanone?
The canonical SMILES for (4-chlorophenyl)-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methanone is CCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methanone?
The InChIKey is WTPMCLVFWZNZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-2-21-9-11-22(12-10-21)18-8-7-16(23(25)26)13-17(18)19(24)14-3-5-15(20)6-4-14/h3-8,13H,2,9-12H2,1H3.
What are the key properties of (4-chlorophenyl)-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methanone?
(4-chlorophenyl)-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methanone has a molecular weight of 373.84 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methanone is sourced from PubChem (CID 2890932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).