N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide

C20H21ClN4O4 — CID 3909607

IUPACN-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C20H21ClN4O4/c1-2-19(26)24-11-9-23(10-12-24)18-8-7-14(13-16(18)21)22-20(27)15-5-3-4-6-17(15)25(28)29/h3-8,13H,2,9-12H2,1H3,(H,22,27)
InChIKeyMICBJDRKZOMAHG-UHFFFAOYSA-N
MW416.87 g/mol
LogP3.56
Rot. Bonds5

About N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide

N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide (PubChem CID 3909607) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide
PubChem CID3909607
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC NameN-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C20H21ClN4O4/c1-2-19(26)24-11-9-23(10-12-24)18-8-7-14(13-16(18)21)22-20(27)15-5-3-4-6-17(15)25(28)29/h3-8,13H,2,9-12H2,1H3,(H,22,27)
InChIKeyMICBJDRKZOMAHG-UHFFFAOYSA-N
XLogP3.56
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 17358414
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CID 7553469
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23100233
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
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N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 51273364
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-phenylacetamide
CID 2997299
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17117969
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17317556
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17109997
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 1338454
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide
CID 3161538
2-chloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 1252414

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide?
The IUPAC name of N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide (CID 3909607) is N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide is CCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide?
The InChIKey is MICBJDRKZOMAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c1-2-19(26)24-11-9-23(10-12-24)18-8-7-14(13-16(18)21)22-20(27)15-5-3-4-6-17(15)25(28)29/h3-8,13H,2,9-12H2,1H3,(H,22,27).
What are the key properties of N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide?
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide has a molecular weight of 416.87 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 3909607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).