N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide

C21H18N4O5 — CID 94837416

IUPACN'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
SMILESC[C@@H](NC(=O)C(=O)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccccc1
InChIInChI=1S/C21H18N4O5/c1-14(15-6-3-2-4-7-15)23-20(26)21(27)24-22-13-18-10-11-19(30-18)16-8-5-9-17(12-16)25(28)29/h2-14H,1H3,(H,23,26)(H,24,27)/b22-13+/t14-/m1/s1
InChIKeyAHGWLXBFPRFXAR-CYGNYLSHSA-N
MW406.40 g/mol
LogP3.18
Rot. Bonds6

About N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide

N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide (PubChem CID 94837416) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide.

Molecular Properties

Compound NameN'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
PubChem CID94837416
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC NameN'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
SMILESC[C@@H](NC(=O)C(=O)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccccc1
InChIInChI=1S/C21H18N4O5/c1-14(15-6-3-2-4-7-15)23-20(26)21(27)24-22-13-18-10-11-19(30-18)16-8-5-9-17(12-16)25(28)29/h2-14H,1H3,(H,23,26)(H,24,27)/b22-13+/t14-/m1/s1
InChIKeyAHGWLXBFPRFXAR-CYGNYLSHSA-N
XLogP3.18
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 94837415
N'-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-propan-2-yloxamide
CID 9351713
N-(4-methylphenyl)-N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 6871551
N-(3,4-dimethylphenyl)-N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 94837456
[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 691890
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 135683234
N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]pyridine-2-carboxamide
CID 831247
3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846741
2-(2,4-dimethylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657665
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6196621
[3-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]phenyl]-methyl-oxoazanium
CID 89247186
5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 5200659

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide?
The IUPAC name of N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide (CID 94837416) is N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide.
What is the SMILES notation for N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide?
The canonical SMILES for N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide is C[C@@H](NC(=O)C(=O)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccccc1.
What is the InChIKey of N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide?
The InChIKey is AHGWLXBFPRFXAR-CYGNYLSHSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-14(15-6-3-2-4-7-15)23-20(26)21(27)24-22-13-18-10-11-19(30-18)16-8-5-9-17(12-16)25(28)29/h2-14H,1H3,(H,23,26)(H,24,27)/b22-13+/t14-/m1/s1.
What are the key properties of N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide?
N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide has a molecular weight of 406.40 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide is sourced from PubChem (CID 94837416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).