N'-[(4-chlorophenyl)methyl]-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide

C22H24ClN5O5 — CID 2932899

IUPACN'-[(4-chlorophenyl)methyl]-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
SMILESO=C(NCCN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN5O5/c23-18-6-4-16(5-7-18)15-25-21(30)20(29)24-8-9-26-10-12-27(13-11-26)22(31)17-2-1-3-19(14-17)28(32)33/h1-7,14H,8-13,15H2,(H,24,29)(H,25,30)
InChIKeyGSYJCDMHUIOONC-UHFFFAOYSA-N
MW473.92 g/mol
LogP1.44
Rot. Bonds7

About N'-[(4-chlorophenyl)methyl]-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide

N'-[(4-chlorophenyl)methyl]-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide (PubChem CID 2932899) has the molecular formula C22H24ClN5O5 and a molecular weight of 473.92 g/mol. Its IUPAC name is N'-[(4-chlorophenyl)methyl]-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-[(4-chlorophenyl)methyl]-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
PubChem CID2932899
Molecular FormulaC22H24ClN5O5
Molecular Weight473.92 g/mol
Exact Mass473.15
IUPAC NameN'-[(4-chlorophenyl)methyl]-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
SMILESO=C(NCCN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN5O5/c23-18-6-4-16(5-7-18)15-25-21(30)20(29)24-8-9-26-10-12-27(13-11-26)22(31)17-2-1-3-19(14-17)28(32)33/h1-7,14H,8-13,15H2,(H,24,29)(H,25,30)
InChIKeyGSYJCDMHUIOONC-UHFFFAOYSA-N
XLogP1.44
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

(4-Chloro-3-nitrophenyl)(4-(2-fluorophenyl)piperazin-1-yl)methanone
CID 1334619
1-(2-Chloro-5-nitrobenzoyl)-4-phenylpiperazine
CID 710808
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide hydrochloride
CID 14783868
2-chloro-5-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 3706142
4-chloro-N-[2-(morpholin-4-yl)ethyl]-3-nitrobenzamide
CID 755229
4-chloro-3-nitro-N-(2-phenylethyl)benzamide
CID 795980
(2-Chloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 717962
1-Benzyl-4-(2-chloro-5-nitrobenzoyl)piperazine
CID 1070122
4-Chloro-3-nitrobenzanilide
CID 96073
4-nitro-N-[(1E,3E)-4-phenyl-1-(1-piperidinylcarbonyl)-1,3-butadienyl]benzamide
CID 1100515
N-{1-[(4-chlorophenyl)methylene]-2-morpholin-4-yl-2-oxoethyl}(4-nitrophenyl)ca rboxamide
CID 5440628
(4-Benzylpiperazin-1-yl)(3-nitrophenyl)methanone
CID 703911

Frequently Asked Questions

What is the IUPAC name of N'-[(4-chlorophenyl)methyl]-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide?
The IUPAC name of N'-[(4-chlorophenyl)methyl]-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide (CID 2932899) is N'-[(4-chlorophenyl)methyl]-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-[(4-chlorophenyl)methyl]-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N'-[(4-chlorophenyl)methyl]-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide is O=C(NCCN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N'-[(4-chlorophenyl)methyl]-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide?
The InChIKey is GSYJCDMHUIOONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O5/c23-18-6-4-16(5-7-18)15-25-21(30)20(29)24-8-9-26-10-12-27(13-11-26)22(31)17-2-1-3-19(14-17)28(32)33/h1-7,14H,8-13,15H2,(H,24,29)(H,25,30).
What are the key properties of N'-[(4-chlorophenyl)methyl]-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide?
N'-[(4-chlorophenyl)methyl]-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide has a molecular weight of 473.92 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chlorophenyl)methyl]-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 2932899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).