N-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide

C21H23Cl2N3O4 — CID 171979471

IUPACN-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide
SMILESCCCOc1ccc(/C=N/NC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1OCC
InChIInChI=1S/C21H23Cl2N3O4/c1-3-9-30-18-8-5-14(10-19(18)29-4-2)13-24-26-21(28)12-20(27)25-15-6-7-16(22)17(23)11-15/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,25,27)(H,26,28)/b24-13+
InChIKeyGFSZMWMZAIRPGB-ZMOGYAJESA-N
MW452.34 g/mol
LogP4.66
Rot. Bonds10

About N-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide

N-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide (PubChem CID 171979471) has the molecular formula C21H23Cl2N3O4 and a molecular weight of 452.34 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide
PubChem CID171979471
Molecular FormulaC21H23Cl2N3O4
Molecular Weight452.34 g/mol
Exact Mass451.11
IUPAC NameN-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide
SMILESCCCOc1ccc(/C=N/NC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1OCC
InChIInChI=1S/C21H23Cl2N3O4/c1-3-9-30-18-8-5-14(10-19(18)29-4-2)13-24-26-21(28)12-20(27)25-15-6-7-16(22)17(23)11-15/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,25,27)(H,26,28)/b24-13+
InChIKeyGFSZMWMZAIRPGB-ZMOGYAJESA-N
XLogP4.66
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 4242153
N-(3,4-dichlorophenyl)-N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 6297265
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 5126791
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 4261962
N-(3,4-dichlorophenyl)-N'-[(Z)-(4-ethoxyphenyl)methylideneamino]propanediamide
CID 5440770
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 5217446
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 5040782
2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 110524963
N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propan-2-yloxamide
CID 126162291
N-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 135419540
N-(3-chlorophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]oxamide
CID 4135098
N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3486320

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide (CID 171979471) is N-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide is CCCOc1ccc(/C=N/NC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1OCC.
What is the InChIKey of N-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide?
The InChIKey is GFSZMWMZAIRPGB-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H23Cl2N3O4/c1-3-9-30-18-8-5-14(10-19(18)29-4-2)13-24-26-21(28)12-20(27)25-15-6-7-16(22)17(23)11-15/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,25,27)(H,26,28)/b24-13+.
What are the key properties of N-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide?
N-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide has a molecular weight of 452.34 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 171979471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).