N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-nitrofuran-2-carboxamide

C19H21ClN4O5 — CID 3161537

IUPACN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-nitrofuran-2-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIInChI=1S/C19H21ClN4O5/c1-2-3-17(25)23-10-8-22(9-11-23)15-5-4-13(12-14(15)20)21-19(26)16-6-7-18(29-16)24(27)28/h4-7,12H,2-3,8-11H2,1H3,(H,21,26)
InChIKeyIGHACNHFXFQMMR-UHFFFAOYSA-N
MW420.85 g/mol
LogP3.54
Rot. Bonds6

About N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-nitrofuran-2-carboxamide

N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-nitrofuran-2-carboxamide (PubChem CID 3161537) has the molecular formula C19H21ClN4O5 and a molecular weight of 420.85 g/mol. Its IUPAC name is N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-nitrofuran-2-carboxamide
PubChem CID3161537
Molecular FormulaC19H21ClN4O5
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC NameN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-nitrofuran-2-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIInChI=1S/C19H21ClN4O5/c1-2-3-17(25)23-10-8-22(9-11-23)15-5-4-13(12-14(15)20)21-19(26)16-6-7-18(29-16)24(27)28/h4-7,12H,2-3,8-11H2,1H3,(H,21,26)
InChIKeyIGHACNHFXFQMMR-UHFFFAOYSA-N
XLogP3.54
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.54
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-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromofuran-2-carboxamide
CID 17027307
5-bromo-N-[3-chloro-2-(4-ethyl-1-piperazinyl)phenyl]-2-furamide
CID 979869
N-(2-morpholinophenyl)-5-nitrofuran-2-carboxamide
CID 2996093
N-(4-morpholin-4-ylphenyl)-5-nitrofuran-2-carboxamide
CID 774021
N-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 953649
N-(4-chlorophenyl)-5-nitrofuran-2-carboxamide
CID 844044
5-bromo-N-[3-chloro-2-(4-methyl-1-piperazinyl)phenyl]-2-furamide
CID 42537838
Piperazine amide, 4c
CID 44236944
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 1048482
N-{3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl}-5-nitrofuran-2-carboxamide
CID 1088361
N-[4-(4-benzoyl-1-piperazinyl)phenyl]-5-nitro-2-furamide
CID 2980954
N-[3-chloro-4-(pyrrolidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 3154698

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-nitrofuran-2-carboxamide (CID 3161537) is N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-nitrofuran-2-carboxamide is CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1.
What is the InChIKey of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is IGHACNHFXFQMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O5/c1-2-3-17(25)23-10-8-22(9-11-23)15-5-4-13(12-14(15)20)21-19(26)16-6-7-18(29-16)24(27)28/h4-7,12H,2-3,8-11H2,1H3,(H,21,26).
What are the key properties of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-nitrofuran-2-carboxamide?
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 420.85 g/mol, XLogP of 3.54, 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)-3-chlorophenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 3161537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).