N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide

C28H26N4O4 — CID 17118246

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C28H26N4O4/c33-28(27-15-14-26(36-27)24-8-4-5-9-25(24)32(34)35)29-22-10-12-23(13-11-22)31-18-16-30(17-19-31)20-21-6-2-1-3-7-21/h1-15H,16-20H2,(H,29,33)
InChIKeyVRMYABCPCQFIOZ-UHFFFAOYSA-N
MW482.54 g/mol
LogP5.43
Rot. Bonds7

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 17118246) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
PubChem CID17118246
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C28H26N4O4/c33-28(27-15-14-26(36-27)24-8-4-5-9-25(24)32(34)35)29-22-10-12-23(13-11-22)31-18-16-30(17-19-31)20-21-6-2-1-3-7-21/h1-15H,16-20H2,(H,29,33)
InChIKeyVRMYABCPCQFIOZ-UHFFFAOYSA-N
XLogP5.43
TPSA91.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17116419
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 1254503
5-(2-nitrophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17358253
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17092844
N-(4-acetamidophenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 17426635
N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17318331
N-(3-chloro-4-morpholin-4-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 1244911
5-(4-methyl-2-nitrophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 4972219
N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17334534
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17319265
5-(2-nitrophenyl)-N-(4-propan-2-ylphenyl)furan-2-carboxamide
CID 23877668
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide
CID 17274561

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 17118246) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The InChIKey is VRMYABCPCQFIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c33-28(27-15-14-26(36-27)24-8-4-5-9-25(24)32(34)35)29-22-10-12-23(13-11-22)31-18-16-30(17-19-31)20-21-6-2-1-3-7-21/h1-15H,16-20H2,(H,29,33).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 482.54 g/mol, XLogP of 5.43, 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]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17118246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).