N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide

C18H18N4O4 — CID 3495200

IUPACN'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide
SMILESCC(=NNC(=O)CCC(=O)Nc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O4/c1-13(14-6-5-9-16(12-14)22(25)26)20-21-18(24)11-10-17(23)19-15-7-3-2-4-8-15/h2-9,12H,10-11H2,1H3,(H,19,23)(H,21,24)
InChIKeyXZAHWIXIBGLXHU-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.85
Rot. Bonds7

About N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide

N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide (PubChem CID 3495200) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide.

Molecular Properties

Compound NameN'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide
PubChem CID3495200
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC NameN'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide
SMILESCC(=NNC(=O)CCC(=O)Nc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O4/c1-13(14-6-5-9-16(12-14)22(25)26)20-21-18(24)11-10-17(23)19-15-7-3-2-4-8-15/h2-9,12H,10-11H2,1H3,(H,19,23)(H,21,24)
InChIKeyXZAHWIXIBGLXHU-UHFFFAOYSA-N
XLogP2.85
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid
CID 3478000
N-(4-nitrophenyl)-N'-[(Z)-1-phenylethylideneamino]butanediamide
CID 6020436
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
3-cyclohexyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide
CID 117071464
2-(4-ethylphenyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 126369200
2-(3,4-dimethylphenyl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 4014223
2-(2-methylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 5404940
2-(2-fluorophenoxy)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 7934903
3-nitro-N-[1-(4-phenylphenyl)ethylideneamino]benzamide
CID 1070769
1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea
CID 789048
4-(2-methylpropanoylamino)-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 4925093

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide?
The IUPAC name of N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide (CID 3495200) is N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide.
What is the SMILES notation for N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide?
The canonical SMILES for N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide is CC(=NNC(=O)CCC(=O)Nc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide?
The InChIKey is XZAHWIXIBGLXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-13(14-6-5-9-16(12-14)22(25)26)20-21-18(24)11-10-17(23)19-15-7-3-2-4-8-15/h2-9,12H,10-11H2,1H3,(H,19,23)(H,21,24).
What are the key properties of N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide?
N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide has a molecular weight of 354.37 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide is sourced from PubChem (CID 3495200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).