N-(2,5-dimethylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide

C19H20N4O5 — CID 135418692

IUPACN-(2,5-dimethylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C19H20N4O5/c1-12-3-4-13(2)16(9-12)21-18(25)7-8-19(26)22-20-11-14-10-15(23(27)28)5-6-17(14)24/h3-6,9-11,24H,7-8H2,1-2H3,(H,21,25)(H,22,26)/b20-11+
InChIKeyJAQZBYQVFMGKSB-RGVLZGJSSA-N
MW384.39 g/mol
LogP2.79
Rot. Bonds7

About N-(2,5-dimethylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide

N-(2,5-dimethylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide (PubChem CID 135418692) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
PubChem CID135418692
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC NameN-(2,5-dimethylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C19H20N4O5/c1-12-3-4-13(2)16(9-12)21-18(25)7-8-19(26)22-20-11-14-10-15(23(27)28)5-6-17(14)24/h3-6,9-11,24H,7-8H2,1-2H3,(H,21,25)(H,22,26)/b20-11+
InChIKeyJAQZBYQVFMGKSB-RGVLZGJSSA-N
XLogP2.79
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.79
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'-[(1E)-(5-hydroxy-2-nitrophenyl)methylene]-2-[(4-methylphenyl)amino]acetohydrazide
CID 9557028
4-[(2E)-2-(2-hydroxybenzylidene)hydrazino]-N-(4-methylphenyl)-4-oxobutanamide
CID 135683576
N'-{2-hydroxy-5-nitrobenzylidene}cyclohexanecarbohydrazide
CID 135401405
N-(4-chloro-2-methylphenyl)-4-[(2E)-2-(2-hydroxy-5-nitrobenzylidene)hydrazinyl]-4-oxobutanamide
CID 135403929
N'-(2-hydroxy-5-nitrobenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135421588
1-[[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylurea
CID 135421604
4-[2-(2-hydroxy-5-nitrobenzylidene)hydrazino]-N-(2-methylphenyl)-4-oxobutanamide
CID 135425066
N-ethyl-2-[2-(2-hydroxy-5-nitrobenzylidene)hydrazino]-2-oxoacetamide
CID 135438780
N-(3-bromophenyl)-5-[2-[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]-5-oxopentanamide
CID 135438781
N-(4-Fluorophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439747
N-(3-Chlorophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439752
N-(4-Bromophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439768

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
The IUPAC name of N-(2,5-dimethylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide (CID 135418692) is N-(2,5-dimethylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide is Cc1ccc(C)c(NC(=O)CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
The InChIKey is JAQZBYQVFMGKSB-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-12-3-4-13(2)16(9-12)21-18(25)7-8-19(26)22-20-11-14-10-15(23(27)28)5-6-17(14)24/h3-6,9-11,24H,7-8H2,1-2H3,(H,21,25)(H,22,26)/b20-11+.
What are the key properties of N-(2,5-dimethylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
N-(2,5-dimethylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide has a molecular weight of 384.39 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide is sourced from PubChem (CID 135418692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).