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

C19H22N4O5 — CID 3161426

IUPACN-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIInChI=1S/C19H22N4O5/c1-2-3-17(24)22-12-10-21(11-13-22)15-6-4-14(5-7-15)20-19(25)16-8-9-18(28-16)23(26)27/h4-9H,2-3,10-13H2,1H3,(H,20,25)
InChIKeyRKKRRTPSRDKVHY-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.89
Rot. Bonds6

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

N-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 3161426) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
PubChem CID3161426
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC NameN-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIInChI=1S/C19H22N4O5/c1-2-3-17(24)22-12-10-21(11-13-22)15-6-4-14(5-7-15)20-19(25)16-8-9-18(28-16)23(26)27/h4-9H,2-3,10-13H2,1H3,(H,20,25)
InChIKeyRKKRRTPSRDKVHY-UHFFFAOYSA-N
XLogP2.89
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide (CID 3161426) is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide is CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1.
What is the InChIKey of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is RKKRRTPSRDKVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-2-3-17(24)22-12-10-21(11-13-22)15-6-4-14(5-7-15)20-19(25)16-8-9-18(28-16)23(26)27/h4-9H,2-3,10-13H2,1H3,(H,20,25).
What are the key properties of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 386.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 3161426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).