N-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide

C19H20N4O5 — CID 5005941

IUPACN-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)NN=Cc2ccc(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20N4O5/c1-12-3-4-13(2)15(9-12)21-18(25)7-8-19(26)22-20-11-14-5-6-17(24)16(10-14)23(27)28/h3-6,9-11,24H,7-8H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyGKLRIYBNOBOTBR-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.79
Rot. Bonds7

About N-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide

N-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide (PubChem CID 5005941) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide
PubChem CID5005941
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC NameN-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)NN=Cc2ccc(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20N4O5/c1-12-3-4-13(2)15(9-12)21-18(25)7-8-19(26)22-20-11-14-5-6-17(24)16(10-14)23(27)28/h3-6,9-11,24H,7-8H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyGKLRIYBNOBOTBR-UHFFFAOYSA-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_B(215)', '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'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3604245
N-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
CID 4211406
N-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
CID 4679765
N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 135813981
N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
CID 3891908
N-(2,5-dimethylphenyl)-N'-(naphthalen-2-ylmethylideneamino)butanediamide
CID 3297103
N'-[(4-methyl-3-nitrophenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 4033368
N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)oxamide
CID 135813958
4-(4-hydroxy-3-methylphenyl)-N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]butanamide
CID 39358783
N-(2,5-dimethylphenyl)-2-[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126364230
N-(2,5-dimethylphenyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]butanediamide
CID 3289301
N-(2,5-dimethylphenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 3286150

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide?
The IUPAC name of N-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide (CID 5005941) is N-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide is Cc1ccc(C)c(NC(=O)CCC(=O)NN=Cc2ccc(O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide?
The InChIKey is GKLRIYBNOBOTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-12-3-4-13(2)15(9-12)21-18(25)7-8-19(26)22-20-11-14-5-6-17(24)16(10-14)23(27)28/h3-6,9-11,24H,7-8H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide?
N-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-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'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide is sourced from PubChem (CID 5005941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).