N-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide

C13H16N4O5 — CID 3511498

IUPACN-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide
SMILESCOCCNC(=O)CC(=O)NN=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O5/c1-22-7-6-14-12(18)8-13(19)16-15-9-10-4-2-3-5-11(10)17(20)21/h2-5,9H,6-8H2,1H3,(H,14,18)(H,16,19)
InChIKeyWKAZYRPJDFOUHS-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.20
Rot. Bonds8

About N-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide

N-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide (PubChem CID 3511498) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide
PubChem CID3511498
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC NameN-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide
SMILESCOCCNC(=O)CC(=O)NN=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O5/c1-22-7-6-14-12(18)8-13(19)16-15-9-10-4-2-3-5-11(10)17(20)21/h2-5,9H,6-8H2,1H3,(H,14,18)(H,16,19)
InChIKeyWKAZYRPJDFOUHS-UHFFFAOYSA-N
XLogP0.20
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide
CID 6062602
2-[(E)-[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate
CID 7410200
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
2-methoxy-N-[2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4007452
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
2-(4-methoxyphenoxy)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6870627
methyl 3-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate
CID 3121387
2-(2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966530
2-(2-ethoxyphenoxy)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 6044087
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide?
The IUPAC name of N-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide (CID 3511498) is N-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide is COCCNC(=O)CC(=O)NN=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide?
The InChIKey is WKAZYRPJDFOUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5/c1-22-7-6-14-12(18)8-13(19)16-15-9-10-4-2-3-5-11(10)17(20)21/h2-5,9H,6-8H2,1H3,(H,14,18)(H,16,19).
What are the key properties of N-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide?
N-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide has a molecular weight of 308.29 g/mol, XLogP of 0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide is sourced from PubChem (CID 3511498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).