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

C23H27N5O6 — CID 2919479

IUPACN'-(4-ethoxyphenyl)-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
SMILESCCOc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C23H27N5O6/c1-2-34-20-9-5-18(6-10-20)25-22(30)21(29)24-11-12-26-13-15-27(16-14-26)23(31)17-3-7-19(8-4-17)28(32)33/h3-10H,2,11-16H2,1H3,(H,24,29)(H,25,30)
InChIKeyIYOGMCPTHMQERK-UHFFFAOYSA-N
MW469.50 g/mol
LogP1.51
Rot. Bonds8

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

N'-(4-ethoxyphenyl)-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide (PubChem CID 2919479) has the molecular formula C23H27N5O6 and a molecular weight of 469.50 g/mol. Its IUPAC name is N'-(4-ethoxyphenyl)-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-ethoxyphenyl)-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
PubChem CID2919479
Molecular FormulaC23H27N5O6
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC NameN'-(4-ethoxyphenyl)-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
SMILESCCOc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C23H27N5O6/c1-2-34-20-9-5-18(6-10-20)25-22(30)21(29)24-11-12-26-13-15-27(16-14-26)23(31)17-3-7-19(8-4-17)28(32)33/h3-10H,2,11-16H2,1H3,(H,24,29)(H,25,30)
InChIKeyIYOGMCPTHMQERK-UHFFFAOYSA-N
XLogP1.51
TPSA134.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'-(4-ethoxyphenyl)-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide?
The IUPAC name of N'-(4-ethoxyphenyl)-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide (CID 2919479) is N'-(4-ethoxyphenyl)-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-(4-ethoxyphenyl)-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N'-(4-ethoxyphenyl)-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide is CCOc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of N'-(4-ethoxyphenyl)-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide?
The InChIKey is IYOGMCPTHMQERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O6/c1-2-34-20-9-5-18(6-10-20)25-22(30)21(29)24-11-12-26-13-15-27(16-14-26)23(31)17-3-7-19(8-4-17)28(32)33/h3-10H,2,11-16H2,1H3,(H,24,29)(H,25,30).
What are the key properties of N'-(4-ethoxyphenyl)-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide?
N'-(4-ethoxyphenyl)-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide has a molecular weight of 469.50 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethoxyphenyl)-N-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 2919479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).