N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide

C18H18N4O5 — CID 4029850

IUPACN'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide
SMILESCc1cccc(NC(=O)CCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C18H18N4O5/c1-12-3-2-4-14(9-12)20-17(24)7-8-18(25)21-19-11-13-10-15(22(26)27)5-6-16(13)23/h2-6,9-11,23H,7-8H2,1H3,(H,20,24)(H,21,25)
InChIKeyMIRUIMTXOBSBNQ-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.48
Rot. Bonds7

About N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide

N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide (PubChem CID 4029850) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide
PubChem CID4029850
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC NameN'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide
SMILESCc1cccc(NC(=O)CCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C18H18N4O5/c1-12-3-2-4-14(9-12)20-17(24)7-8-18(25)21-19-11-13-10-15(22(26)27)5-6-16(13)23/h2-6,9-11,23H,7-8H2,1H3,(H,20,24)(H,21,25)
InChIKeyMIRUIMTXOBSBNQ-UHFFFAOYSA-N
XLogP2.48
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
CID 135420190
N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide
CID 135796257
N'-[(2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide
CID 3656052
2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6998777
2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7290533
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135479340
N-(2,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
CID 135560331
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(pentanoylamino)benzamide
CID 135678488
N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 3524333
1-(4-bromo-3-methylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 137151863
2-(2,4-dimethylanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 4630446
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-phenyloxamide
CID 3817140

Frequently Asked Questions

What is the IUPAC name of N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide?
The IUPAC name of N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide (CID 4029850) is N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide.
What is the SMILES notation for N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide?
The canonical SMILES for N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide is Cc1cccc(NC(=O)CCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)c1.
What is the InChIKey of N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide?
The InChIKey is MIRUIMTXOBSBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-12-3-2-4-14(9-12)20-17(24)7-8-18(25)21-19-11-13-10-15(22(26)27)5-6-16(13)23/h2-6,9-11,23H,7-8H2,1H3,(H,20,24)(H,21,25).
What are the key properties of N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide?
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide has a molecular weight of 370.37 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide is sourced from PubChem (CID 4029850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).