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

C22H25N5O5 — CID 5111221

IUPACN'-benzyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
SMILESO=C(NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C22H25N5O5/c28-20(21(29)24-16-17-4-2-1-3-5-17)23-10-11-25-12-14-26(15-13-25)22(30)18-6-8-19(9-7-18)27(31)32/h1-9H,10-16H2,(H,23,28)(H,24,29)
InChIKeyURASYOBFRZFDEL-UHFFFAOYSA-N
MW439.47 g/mol
LogP0.79
Rot. Bonds7

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

N'-benzyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide (PubChem CID 5111221) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is N'-benzyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-benzyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
PubChem CID5111221
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC NameN'-benzyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
SMILESO=C(NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C22H25N5O5/c28-20(21(29)24-16-17-4-2-1-3-5-17)23-10-11-25-12-14-26(15-13-25)22(30)18-6-8-19(9-7-18)27(31)32/h1-9H,10-16H2,(H,23,28)(H,24,29)
InChIKeyURASYOBFRZFDEL-UHFFFAOYSA-N
XLogP0.79
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 50.79
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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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide?
The IUPAC name of N'-benzyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide (CID 5111221) is N'-benzyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-benzyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N'-benzyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide is O=C(NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)NCc1ccccc1.
What is the InChIKey of N'-benzyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide?
The InChIKey is URASYOBFRZFDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c28-20(21(29)24-16-17-4-2-1-3-5-17)23-10-11-25-12-14-26(15-13-25)22(30)18-6-8-19(9-7-18)27(31)32/h1-9H,10-16H2,(H,23,28)(H,24,29).
What are the key properties of N'-benzyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide?
N'-benzyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide has a molecular weight of 439.47 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 5111221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).