1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine

C21H21N3O3 — CID 1375694

IUPAC1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine
SMILESO=[N+]([O-])c1ccccc1-c1ccc(CN2CCN(c3ccccc3)CC2)o1
InChIInChI=1S/C21H21N3O3/c25-24(26)20-9-5-4-8-19(20)21-11-10-18(27-21)16-22-12-14-23(15-13-22)17-6-2-1-3-7-17/h1-11H,12-16H2
InChIKeyGCNGMWCBANDJFD-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.18
Rot. Bonds5

About 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine

1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine (PubChem CID 1375694) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine
PubChem CID1375694
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine
SMILESO=[N+]([O-])c1ccccc1-c1ccc(CN2CCN(c3ccccc3)CC2)o1
InChIInChI=1S/C21H21N3O3/c25-24(26)20-9-5-4-8-19(20)21-11-10-18(27-21)16-22-12-14-23(15-13-22)17-6-2-1-3-7-17/h1-11H,12-16H2
InChIKeyGCNGMWCBANDJFD-UHFFFAOYSA-N
XLogP4.18
TPSA62.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.18
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 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine?
The IUPAC name of 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine (CID 1375694) is 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine?
The canonical SMILES for 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine is O=[N+]([O-])c1ccccc1-c1ccc(CN2CCN(c3ccccc3)CC2)o1.
What is the InChIKey of 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine?
The InChIKey is GCNGMWCBANDJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-24(26)20-9-5-4-8-19(20)21-11-10-18(27-21)16-22-12-14-23(15-13-22)17-6-2-1-3-7-17/h1-11H,12-16H2.
What are the key properties of 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine?
1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine has a molecular weight of 363.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine is sourced from PubChem (CID 1375694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).