1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium

C22H24N3O3+ — CID 7744798

IUPAC1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
SMILESCc1cc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(-c2ccccc2)o1
InChIInChI=1S/C22H23N3O3/c1-17-15-19(22(28-17)18-5-3-2-4-6-18)16-23-11-13-24(14-12-23)20-7-9-21(10-8-20)25(26)27/h2-10,15H,11-14,16H2,1H3/p+1
InChIKeyQDWGHZSKZVHUBF-UHFFFAOYSA-O
MW378.45 g/mol
LogP3.07
Rot. Bonds5

About 1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium

1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium (PubChem CID 7744798) has the molecular formula C22H24N3O3+ and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
PubChem CID7744798
Molecular FormulaC22H24N3O3+
Molecular Weight378.45 g/mol
Exact Mass378.18
IUPAC Name1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
SMILESCc1cc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(-c2ccccc2)o1
InChIInChI=1S/C22H23N3O3/c1-17-15-19(22(28-17)18-5-3-2-4-6-18)16-23-11-13-24(14-12-23)20-7-9-21(10-8-20)25(26)27/h2-10,15H,11-14,16H2,1H3/p+1
InChIKeyQDWGHZSKZVHUBF-UHFFFAOYSA-O
XLogP3.07
TPSA63.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
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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Related Compounds

1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8006137
1-(4-nitrophenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 7060341
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7060345
1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7060329
1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 7060343
2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8590734
1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 8590676
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
4-nitro-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phenolate
CID 7308060
(2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6970381
1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium
CID 7366059

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
The IUPAC name of 1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium (CID 7744798) is 1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium is Cc1cc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(-c2ccccc2)o1.
What is the InChIKey of 1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
The InChIKey is QDWGHZSKZVHUBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N3O3/c1-17-15-19(22(28-17)18-5-3-2-4-6-18)16-23-11-13-24(14-12-23)20-7-9-21(10-8-20)25(26)27/h2-10,15H,11-14,16H2,1H3/p+1.
What are the key properties of 1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium has a molecular weight of 378.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium is sourced from PubChem (CID 7744798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).