N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide

C23H24N4O4 — CID 11633918

IUPACN-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide
SMILESO=C(NCc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C23H24N4O4/c28-23(21-10-11-22(31-21)27(29)30)24-16-18-6-8-20(9-7-18)26-14-12-25(13-15-26)17-19-4-2-1-3-5-19/h1-11H,12-17H2,(H,24,28)
InChIKeyXKBUIMKMLLOEAL-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.44
Rot. Bonds7

About N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide

N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide (PubChem CID 11633918) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide
PubChem CID11633918
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC NameN-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide
SMILESO=C(NCc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C23H24N4O4/c28-23(21-10-11-22(31-21)27(29)30)24-16-18-6-8-20(9-7-18)26-14-12-25(13-15-26)17-19-4-2-1-3-5-19/h1-11H,12-17H2,(H,24,28)
InChIKeyXKBUIMKMLLOEAL-UHFFFAOYSA-N
XLogP3.44
TPSA91.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide (CID 11633918) is N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide is O=C(NCc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide?
The InChIKey is XKBUIMKMLLOEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c28-23(21-10-11-22(31-21)27(29)30)24-16-18-6-8-20(9-7-18)26-14-12-25(13-15-26)17-19-4-2-1-3-5-19/h1-11H,12-17H2,(H,24,28).
What are the key properties of N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide?
N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 11633918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).