(4-methoxy-3-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone

C20H23N3O4 — CID 2970531

IUPAC(4-methoxy-3-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4/c1-27-19-8-7-17(15-18(19)23(25)26)20(24)22-13-11-21(12-14-22)10-9-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3
InChIKeySJSOACCGNLCIJQ-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.60
Rot. Bonds6

About (4-methoxy-3-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone

(4-methoxy-3-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone (PubChem CID 2970531) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (4-methoxy-3-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxy-3-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
PubChem CID2970531
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(4-methoxy-3-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4/c1-27-19-8-7-17(15-18(19)23(25)26)20(24)22-13-11-21(12-14-22)10-9-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3
InChIKeySJSOACCGNLCIJQ-UHFFFAOYSA-N
XLogP2.60
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-methoxy-3-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-methoxy-3-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone (CID 2970531) is (4-methoxy-3-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-methoxy-3-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-methoxy-3-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methoxy-3-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is SJSOACCGNLCIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-27-19-8-7-17(15-18(19)23(25)26)20(24)22-13-11-21(12-14-22)10-9-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3.
What are the key properties of (4-methoxy-3-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
(4-methoxy-3-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 369.42 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2970531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).