N-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide

C23H18Cl2N4O5 — CID 4666995

IUPACN-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide
SMILESO=C(CC(=O)Nc1cccc(Cl)c1Cl)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H18Cl2N4O5/c24-19-2-1-3-20(23(19)25)27-21(30)12-22(31)28-26-13-15-6-10-18(11-7-15)34-14-16-4-8-17(9-5-16)29(32)33/h1-11,13H,12,14H2,(H,27,30)(H,28,31)
InChIKeyODXZKULGCXVKTC-UHFFFAOYSA-N
MW501.33 g/mol
LogP4.96
Rot. Bonds9

About N-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide

N-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide (PubChem CID 4666995) has the molecular formula C23H18Cl2N4O5 and a molecular weight of 501.33 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide
PubChem CID4666995
Molecular FormulaC23H18Cl2N4O5
Molecular Weight501.33 g/mol
Exact Mass500.07
IUPAC NameN-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide
SMILESO=C(CC(=O)Nc1cccc(Cl)c1Cl)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H18Cl2N4O5/c24-19-2-1-3-20(23(19)25)27-21(30)12-22(31)28-26-13-15-6-10-18(11-7-15)34-14-16-4-8-17(9-5-16)29(32)33/h1-11,13H,12,14H2,(H,27,30)(H,28,31)
InChIKeyODXZKULGCXVKTC-UHFFFAOYSA-N
XLogP4.96
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.33
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 21370508
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 6167073
N-(2,3-dichlorophenyl)-N'-[(3-nitrophenyl)methylideneamino]propanediamide
CID 3282257
N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3637819
2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 5029805
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 94847972
1-(2-methylphenyl)-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea
CID 4546074
2-anilino-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126380906
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 4534000
N-(4-fluorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3635114
N-(2,3-dichlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]propanediamide
CID 3977265
2-(4-nitrophenoxy)-N-[[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3514578

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide?
The IUPAC name of N-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide (CID 4666995) is N-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide is O=C(CC(=O)Nc1cccc(Cl)c1Cl)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide?
The InChIKey is ODXZKULGCXVKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O5/c24-19-2-1-3-20(23(19)25)27-21(30)12-22(31)28-26-13-15-6-10-18(11-7-15)34-14-16-4-8-17(9-5-16)29(32)33/h1-11,13H,12,14H2,(H,27,30)(H,28,31).
What are the key properties of N-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide?
N-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide has a molecular weight of 501.33 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide is sourced from PubChem (CID 4666995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).