2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide

C24H22N4O6 — CID 135752346

IUPAC2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESCc1cccc(OCC(=O)Nc2ccccc2C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1C
InChIInChI=1S/C24H22N4O6/c1-15-6-5-9-22(16(15)2)34-14-23(30)26-20-8-4-3-7-19(20)24(31)27-25-13-17-12-18(28(32)33)10-11-21(17)29/h3-13,29H,14H2,1-2H3,(H,26,30)(H,27,31)/b25-13+
InChIKeySUOUJMONPCNSFU-DHRITJCHSA-N
MW462.46 g/mol
LogP3.70
Rot. Bonds8

About 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide

2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide (PubChem CID 135752346) has the molecular formula C24H22N4O6 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
PubChem CID135752346
Molecular FormulaC24H22N4O6
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESCc1cccc(OCC(=O)Nc2ccccc2C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1C
InChIInChI=1S/C24H22N4O6/c1-15-6-5-9-22(16(15)2)34-14-23(30)26-20-8-4-3-7-19(20)24(31)27-25-13-17-12-18(28(32)33)10-11-21(17)29/h3-13,29H,14H2,1-2H3,(H,26,30)(H,27,31)/b25-13+
InChIKeySUOUJMONPCNSFU-DHRITJCHSA-N
XLogP3.70
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(2-hydroxyphenyl)methylideneamino]benzamide
CID 3568710
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 5008121
2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzamide
CID 3481888
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 135472388
2-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzamide
CID 135716427
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 135830603
4-(2-anilino-2-oxoethoxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3694397
2-hydroxy-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 137026862
N-[(E)-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126263395
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-[2-[(4-methylphenyl)carbamoyl]phenyl]oxamide
CID 4148017
N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-[2-[(4-methylphenyl)carbamoyl]phenyl]oxamide
CID 136919379
N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126271725

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide (CID 135752346) is 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide is Cc1cccc(OCC(=O)Nc2ccccc2C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1C.
What is the InChIKey of 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The InChIKey is SUOUJMONPCNSFU-DHRITJCHSA-N. The full InChI is InChI=1S/C24H22N4O6/c1-15-6-5-9-22(16(15)2)34-14-23(30)26-20-8-4-3-7-19(20)24(31)27-25-13-17-12-18(28(32)33)10-11-21(17)29/h3-13,29H,14H2,1-2H3,(H,26,30)(H,27,31)/b25-13+.
What are the key properties of 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide has a molecular weight of 462.46 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 135752346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).