N'-(4-ethyl-3-nitrophenyl)-N-(2-naphthalen-1-ylethyl)oxamide

C22H21N3O4 — CID 86997125

IUPACN'-(4-ethyl-3-nitrophenyl)-N-(2-naphthalen-1-ylethyl)oxamide
SMILESCCc1ccc(NC(=O)C(=O)NCCc2cccc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O4/c1-2-15-10-11-18(14-20(15)25(28)29)24-22(27)21(26)23-13-12-17-8-5-7-16-6-3-4-9-19(16)17/h3-11,14H,2,12-13H2,1H3,(H,23,26)(H,24,27)
InChIKeyCQRLOLHNKSXIFI-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.61
Rot. Bonds6

About N'-(4-ethyl-3-nitrophenyl)-N-(2-naphthalen-1-ylethyl)oxamide

N'-(4-ethyl-3-nitrophenyl)-N-(2-naphthalen-1-ylethyl)oxamide (PubChem CID 86997125) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is N'-(4-ethyl-3-nitrophenyl)-N-(2-naphthalen-1-ylethyl)oxamide.

Molecular Properties

Compound NameN'-(4-ethyl-3-nitrophenyl)-N-(2-naphthalen-1-ylethyl)oxamide
PubChem CID86997125
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC NameN'-(4-ethyl-3-nitrophenyl)-N-(2-naphthalen-1-ylethyl)oxamide
SMILESCCc1ccc(NC(=O)C(=O)NCCc2cccc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O4/c1-2-15-10-11-18(14-20(15)25(28)29)24-22(27)21(26)23-13-12-17-8-5-7-16-6-3-4-9-19(16)17/h3-11,14H,2,12-13H2,1H3,(H,23,26)(H,24,27)
InChIKeyCQRLOLHNKSXIFI-UHFFFAOYSA-N
XLogP3.61
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-nitrophenyl)-N-(2-naphthalen-1-ylethyl)oxamide?
The IUPAC name of N'-(4-ethyl-3-nitrophenyl)-N-(2-naphthalen-1-ylethyl)oxamide (CID 86997125) is N'-(4-ethyl-3-nitrophenyl)-N-(2-naphthalen-1-ylethyl)oxamide.
What is the SMILES notation for N'-(4-ethyl-3-nitrophenyl)-N-(2-naphthalen-1-ylethyl)oxamide?
The canonical SMILES for N'-(4-ethyl-3-nitrophenyl)-N-(2-naphthalen-1-ylethyl)oxamide is CCc1ccc(NC(=O)C(=O)NCCc2cccc3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of N'-(4-ethyl-3-nitrophenyl)-N-(2-naphthalen-1-ylethyl)oxamide?
The InChIKey is CQRLOLHNKSXIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-2-15-10-11-18(14-20(15)25(28)29)24-22(27)21(26)23-13-12-17-8-5-7-16-6-3-4-9-19(16)17/h3-11,14H,2,12-13H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N'-(4-ethyl-3-nitrophenyl)-N-(2-naphthalen-1-ylethyl)oxamide?
N'-(4-ethyl-3-nitrophenyl)-N-(2-naphthalen-1-ylethyl)oxamide has a molecular weight of 391.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethyl-3-nitrophenyl)-N-(2-naphthalen-1-ylethyl)oxamide is sourced from PubChem (CID 86997125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).