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

C22H25N5O5 — CID 3116853

IUPACN'-(4-methylphenyl)-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C22H25N5O5/c1-16-5-7-18(8-6-16)24-21(29)20(28)23-9-10-25-11-13-26(14-12-25)22(30)17-3-2-4-19(15-17)27(31)32/h2-8,15H,9-14H2,1H3,(H,23,28)(H,24,29)
InChIKeyGKRONYVNDOTTDN-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.42
Rot. Bonds6

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

N'-(4-methylphenyl)-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide (PubChem CID 3116853) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is N'-(4-methylphenyl)-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-methylphenyl)-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
PubChem CID3116853
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC NameN'-(4-methylphenyl)-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C22H25N5O5/c1-16-5-7-18(8-6-16)24-21(29)20(28)23-9-10-25-11-13-26(14-12-25)22(30)17-3-2-4-19(15-17)27(31)32/h2-8,15H,9-14H2,1H3,(H,23,28)(H,24,29)
InChIKeyGKRONYVNDOTTDN-UHFFFAOYSA-N
XLogP1.42
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.42
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

N-methyl-N'-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
CID 2918356
N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide
CID 49467498
[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 90533257
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 121053630
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113
[4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 42691954
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272
N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide
CID 1061310
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
N'-(2-methyl-4-nitrophenyl)-N-(2-morpholin-4-ylethyl)oxamide
CID 18588868
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide
CID 42390084

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide?
The IUPAC name of N'-(4-methylphenyl)-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide (CID 3116853) is N'-(4-methylphenyl)-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-(4-methylphenyl)-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N'-(4-methylphenyl)-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide is Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of N'-(4-methylphenyl)-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide?
The InChIKey is GKRONYVNDOTTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-16-5-7-18(8-6-16)24-21(29)20(28)23-9-10-25-11-13-26(14-12-25)22(30)17-3-2-4-19(15-17)27(31)32/h2-8,15H,9-14H2,1H3,(H,23,28)(H,24,29).
What are the key properties of N'-(4-methylphenyl)-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide?
N'-(4-methylphenyl)-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide has a molecular weight of 439.47 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylphenyl)-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 3116853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).