(3-chloro-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C18H18ClN3O3 — CID 2911546

IUPAC(3-chloro-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1Cl
InChIInChI=1S/C18H18ClN3O3/c1-13-2-3-14(12-17(13)19)18(23)21-10-8-20(9-11-21)15-4-6-16(7-5-15)22(24)25/h2-7,12H,8-11H2,1H3
InChIKeyPNECWWUOUHGWQG-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.52
Rot. Bonds3

About (3-chloro-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(3-chloro-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2911546) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2911546
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name(3-chloro-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1Cl
InChIInChI=1S/C18H18ClN3O3/c1-13-2-3-14(12-17(13)19)18(23)21-10-8-20(9-11-21)15-4-6-16(7-5-15)22(24)25/h2-7,12H,8-11H2,1H3
InChIKeyPNECWWUOUHGWQG-UHFFFAOYSA-N
XLogP3.52
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3-chloro-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 2911546) is (3-chloro-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is PNECWWUOUHGWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-13-2-3-14(12-17(13)19)18(23)21-10-8-20(9-11-21)15-4-6-16(7-5-15)22(24)25/h2-7,12H,8-11H2,1H3.
What are the key properties of (3-chloro-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(3-chloro-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 359.81 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2911546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).