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

C18H18ClN3O3 — CID 2905323

IUPAC(4-chlorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18ClN3O3/c1-20-8-10-21(11-9-20)17-7-6-15(22(24)25)12-16(17)18(23)13-2-4-14(19)5-3-13/h2-7,12H,8-11H2,1H3
InChIKeyAMNSTBWPBHSZPR-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.23
Rot. Bonds4

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

(4-chlorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone (PubChem CID 2905323) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
PubChem CID2905323
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name(4-chlorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18ClN3O3/c1-20-8-10-21(11-9-20)17-7-6-15(22(24)25)12-16(17)18(23)13-2-4-14(19)5-3-13/h2-7,12H,8-11H2,1H3
InChIKeyAMNSTBWPBHSZPR-UHFFFAOYSA-N
XLogP3.23
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.23
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-methylpiperazin-1-yl)-5-nitrophenyl]methanone?
The IUPAC name of (4-chlorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone (CID 2905323) is (4-chlorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone?
The canonical SMILES for (4-chlorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone is CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone?
The InChIKey is AMNSTBWPBHSZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-20-8-10-21(11-9-20)17-7-6-15(22(24)25)12-16(17)18(23)13-2-4-14(19)5-3-13/h2-7,12H,8-11H2,1H3.
What are the key properties of (4-chlorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone?
(4-chlorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone has a molecular weight of 359.81 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone is sourced from PubChem (CID 2905323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).