N-(3,4-dichlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide

C20H20Cl2IN3O4 — CID 4560640

IUPACN-(3,4-dichlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide
SMILESCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc(I)c1OC(C)C
InChIInChI=1S/C20H20Cl2IN3O4/c1-11(2)30-20-16(23)6-12(7-17(20)29-3)10-24-26-19(28)9-18(27)25-13-4-5-14(21)15(22)8-13/h4-8,10-11H,9H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyQRBZULAWGWMWJW-UHFFFAOYSA-N
MW564.21 g/mol
LogP4.87
Rot. Bonds8

About N-(3,4-dichlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide

N-(3,4-dichlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide (PubChem CID 4560640) has the molecular formula C20H20Cl2IN3O4 and a molecular weight of 564.21 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide
PubChem CID4560640
Molecular FormulaC20H20Cl2IN3O4
Molecular Weight564.21 g/mol
Exact Mass562.99
IUPAC NameN-(3,4-dichlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide
SMILESCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc(I)c1OC(C)C
InChIInChI=1S/C20H20Cl2IN3O4/c1-11(2)30-20-16(23)6-12(7-17(20)29-3)10-24-26-19(28)9-18(27)25-13-4-5-14(21)15(22)8-13/h4-8,10-11H,9H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyQRBZULAWGWMWJW-UHFFFAOYSA-N
XLogP4.87
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.21
LogP ≤ 54.87
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 3934588
N-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide
CID 5253284
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide
CID 4542979
N-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 135419540
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 4312607
N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 5094925
N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3462962
2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 133144025
N-(3,4-dichlorophenyl)-N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 6297265
N-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 4019616
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
CID 4544103
N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 5204637

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(3,4-dichlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide (CID 4560640) is N-(3,4-dichlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide is COc1cc(C=NNC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc(I)c1OC(C)C.
What is the InChIKey of N-(3,4-dichlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide?
The InChIKey is QRBZULAWGWMWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2IN3O4/c1-11(2)30-20-16(23)6-12(7-17(20)29-3)10-24-26-19(28)9-18(27)25-13-4-5-14(21)15(22)8-13/h4-8,10-11H,9H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N-(3,4-dichlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide?
N-(3,4-dichlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide has a molecular weight of 564.21 g/mol, XLogP of 4.87, 8 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'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 4560640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).