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

C21H21N3O3 — CID 1375628

IUPAC1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine
SMILESO=[N+]([O-])c1ccc(-c2ccc(CN3CCN(c4ccccc4)CC3)o2)cc1
InChIInChI=1S/C21H21N3O3/c25-24(26)19-8-6-17(7-9-19)21-11-10-20(27-21)16-22-12-14-23(15-13-22)18-4-2-1-3-5-18/h1-11H,12-16H2
InChIKeyQFAJUWFQSSWZCY-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.18
Rot. Bonds5

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

1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine (PubChem CID 1375628) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine
PubChem CID1375628
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine
SMILESO=[N+]([O-])c1ccc(-c2ccc(CN3CCN(c4ccccc4)CC3)o2)cc1
InChIInChI=1S/C21H21N3O3/c25-24(26)19-8-6-17(7-9-19)21-11-10-20(27-21)16-22-12-14-23(15-13-22)18-4-2-1-3-5-18/h1-11H,12-16H2
InChIKeyQFAJUWFQSSWZCY-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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Related Compounds

1-[[5-(3,4-dimethylphenyl)furan-2-yl]methyl]-4-phenylpiperazine
CID 22762516
2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-4,5-diphenyl-1,3-oxazole
CID 126494855
N-[4-[4-[(5-phenylfuran-2-yl)methyl]piperazin-1-yl]phenyl]methanesulfonamide
CID 22762680
[(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769358
4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 6456473
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
1-(2,2-diphenylethyl)-4-(4-nitrophenyl)piperazine
CID 2845900
1-[(5-bromothiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837977
1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol
CID 3466603
1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium
CID 7443803
(2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid
CID 122124808
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine?
The IUPAC name of 1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine (CID 1375628) is 1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine?
The canonical SMILES for 1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine is O=[N+]([O-])c1ccc(-c2ccc(CN3CCN(c4ccccc4)CC3)o2)cc1.
What is the InChIKey of 1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine?
The InChIKey is QFAJUWFQSSWZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-24(26)19-8-6-17(7-9-19)21-11-10-20(27-21)16-22-12-14-23(15-13-22)18-4-2-1-3-5-18/h1-11H,12-16H2.
What are the key properties of 1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine?
1-[[5-(4-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-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine is sourced from PubChem (CID 1375628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).