N'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide

C20H21Cl2N3O2 — CID 5014358

IUPACN'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
SMILESCC(C)(C)c1ccc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C20H21Cl2N3O2/c1-20(2,3)14-9-7-13(8-10-14)12-23-25-18(27)11-17(26)24-16-6-4-5-15(21)19(16)22/h4-10,12H,11H2,1-3H3,(H,24,26)(H,25,27)
InChIKeySVNWZKAWXAPXKX-UHFFFAOYSA-N
MW406.31 g/mol
LogP4.77
Rot. Bonds5

About N'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide

N'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide (PubChem CID 5014358) has the molecular formula C20H21Cl2N3O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is N'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
PubChem CID5014358
Molecular FormulaC20H21Cl2N3O2
Molecular Weight406.31 g/mol
Exact Mass405.10
IUPAC NameN'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
SMILESCC(C)(C)c1ccc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C20H21Cl2N3O2/c1-20(2,3)14-9-7-13(8-10-14)12-23-25-18(27)11-17(26)24-16-6-4-5-15(21)19(16)22/h4-10,12H,11H2,1-3H3,(H,24,26)(H,25,27)
InChIKeySVNWZKAWXAPXKX-UHFFFAOYSA-N
XLogP4.77
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-tert-butylphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3659907
N-(2,3-dichlorophenyl)-N'-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]propanediamide
CID 5022828
N-(2,3-dichlorophenyl)-N'-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 3379580
ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]propanoate
CID 4017815
N-(2,3-dichlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]propanediamide
CID 3977265
N-(2-chlorophenyl)-N'-[(4-fluorophenyl)methylideneamino]propanediamide
CID 3974770
N-(2,3-dichlorophenyl)-N'-[(3-nitrophenyl)methylideneamino]propanediamide
CID 3282257
N'-[(4-tert-butylphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 5024996
N-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4666995
N'-[(2,3-dichlorophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 5033974
N-(2,3-dichlorophenyl)-N'-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxamide
CID 92652543
ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3946821

Frequently Asked Questions

What is the IUPAC name of N'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide?
The IUPAC name of N'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide (CID 5014358) is N'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide.
What is the SMILES notation for N'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide?
The canonical SMILES for N'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide is CC(C)(C)c1ccc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of N'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide?
The InChIKey is SVNWZKAWXAPXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2/c1-20(2,3)14-9-7-13(8-10-14)12-23-25-18(27)11-17(26)24-16-6-4-5-15(21)19(16)22/h4-10,12H,11H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide?
N'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide has a molecular weight of 406.31 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide is sourced from PubChem (CID 5014358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).