N-(3-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide

C20H21Cl2N3O3 — CID 4008012

IUPACN-(3-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide
SMILESCc1ccc(NC(=O)CC(=O)NN=Cc2cc(Cl)ccc2OC(C)C)cc1Cl
InChIInChI=1S/C20H21Cl2N3O3/c1-12(2)28-18-7-5-15(21)8-14(18)11-23-25-20(27)10-19(26)24-16-6-4-13(3)17(22)9-16/h4-9,11-12H,10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyUJRAXNDZWRJEHM-UHFFFAOYSA-N
MW422.31 g/mol
LogP4.57
Rot. Bonds7

About N-(3-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide

N-(3-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide (PubChem CID 4008012) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide
PubChem CID4008012
Molecular FormulaC20H21Cl2N3O3
Molecular Weight422.31 g/mol
Exact Mass421.10
IUPAC NameN-(3-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide
SMILESCc1ccc(NC(=O)CC(=O)NN=Cc2cc(Cl)ccc2OC(C)C)cc1Cl
InChIInChI=1S/C20H21Cl2N3O3/c1-12(2)28-18-7-5-15(21)8-14(18)11-23-25-20(27)10-19(26)24-16-6-4-13(3)17(22)9-16/h4-9,11-12H,10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyUJRAXNDZWRJEHM-UHFFFAOYSA-N
XLogP4.57
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3334640
N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3937542
N-(3-chloro-4-methylphenyl)-N'-[(2-chlorophenyl)methylideneamino]propanediamide
CID 3421527
N-(3-chloro-4-methylphenyl)-N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4663988
N'-[(5-chloro-2-propoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 4011223
2-[4-chloro-2-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126218997
N-(3-chloro-4-methylphenyl)-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide
CID 3959543
N'-(5-chloro-2-methoxyphenyl)-N-(3-chloro-4-methylphenyl)propanediamide
CID 108955242
N'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 4665681
N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide
CID 4529232
N-(3-chloro-4-methylphenyl)-N'-[(4-hydroxyphenyl)methylideneamino]propanediamide
CID 3943298
ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3951717

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide (CID 4008012) is N-(3-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide is Cc1ccc(NC(=O)CC(=O)NN=Cc2cc(Cl)ccc2OC(C)C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide?
The InChIKey is UJRAXNDZWRJEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3/c1-12(2)28-18-7-5-15(21)8-14(18)11-23-25-20(27)10-19(26)24-16-6-4-13(3)17(22)9-16/h4-9,11-12H,10H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide?
N-(3-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide has a molecular weight of 422.31 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 4008012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).