1-[(3-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine

C20H25N3O2 — CID 947372

IUPAC1-[(3-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
SMILESO=[N+]([O-])c1cccc(CN2CCN(CCCc3ccccc3)CC2)c1
InChIInChI=1S/C20H25N3O2/c24-23(25)20-10-4-8-19(16-20)17-22-14-12-21(13-15-22)11-5-9-18-6-2-1-3-7-18/h1-4,6-8,10,16H,5,9,11-15,17H2
InChIKeyAQGMGOPOJDMNMC-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.35
Rot. Bonds7

About 1-[(3-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine

1-[(3-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine (PubChem CID 947372) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
PubChem CID947372
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-[(3-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
SMILESO=[N+]([O-])c1cccc(CN2CCN(CCCc3ccccc3)CC2)c1
InChIInChI=1S/C20H25N3O2/c24-23(25)20-10-4-8-19(16-20)17-22-14-12-21(13-15-22)11-5-9-18-6-2-1-3-7-18/h1-4,6-8,10,16H,5,9,11-15,17H2
InChIKeyAQGMGOPOJDMNMC-UHFFFAOYSA-N
XLogP3.35
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[(3-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine?
The IUPAC name of 1-[(3-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine (CID 947372) is 1-[(3-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine.
What is the SMILES notation for 1-[(3-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine?
The canonical SMILES for 1-[(3-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine is O=[N+]([O-])c1cccc(CN2CCN(CCCc3ccccc3)CC2)c1.
What is the InChIKey of 1-[(3-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine?
The InChIKey is AQGMGOPOJDMNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c24-23(25)20-10-4-8-19(16-20)17-22-14-12-21(13-15-22)11-5-9-18-6-2-1-3-7-18/h1-4,6-8,10,16H,5,9,11-15,17H2.
What are the key properties of 1-[(3-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine?
1-[(3-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine has a molecular weight of 339.44 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine is sourced from PubChem (CID 947372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).