N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide

C19H21ClN4O5 — CID 1088361

IUPACN-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIInChI=1S/C19H21ClN4O5/c1-12(2)19(26)23-9-7-22(8-10-23)15-4-3-13(11-14(15)20)21-18(25)16-5-6-17(29-16)24(27)28/h3-6,11-12H,7-10H2,1-2H3,(H,21,25)
InChIKeyQTEYXGUOISQTCJ-UHFFFAOYSA-N
MW420.85 g/mol
LogP3.40
Rot. Bonds5

About N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide

N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 1088361) has the molecular formula C19H21ClN4O5 and a molecular weight of 420.85 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide
PubChem CID1088361
Molecular FormulaC19H21ClN4O5
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC NameN-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIInChI=1S/C19H21ClN4O5/c1-12(2)19(26)23-9-7-22(8-10-23)15-4-3-13(11-14(15)20)21-18(25)16-5-6-17(29-16)24(27)28/h3-6,11-12H,7-10H2,1-2H3,(H,21,25)
InChIKeyQTEYXGUOISQTCJ-UHFFFAOYSA-N
XLogP3.40
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.40
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
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
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 1048482
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
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 3161426
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 3161521
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-nitrofuran-2-carboxamide
CID 3161537
1-(4-Chlorophenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 754268

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide (CID 1088361) is N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide is CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is QTEYXGUOISQTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O5/c1-12(2)19(26)23-9-7-22(8-10-23)15-4-3-13(11-14(15)20)21-18(25)16-5-6-17(29-16)24(27)28/h3-6,11-12H,7-10H2,1-2H3,(H,21,25).
What are the key properties of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide?
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 420.85 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 1088361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).