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

C22H27N3O2 — CID 5024996

IUPACN'-[(4-tert-butylphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
SMILESCc1ccc(NC(=O)CC(=O)NN=Cc2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C22H27N3O2/c1-15-6-11-19(12-16(15)2)24-20(26)13-21(27)25-23-14-17-7-9-18(10-8-17)22(3,4)5/h6-12,14H,13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyZBKWLXCEXCPXSL-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.08
Rot. Bonds5

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

N'-[(4-tert-butylphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide (PubChem CID 5024996) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N'-[(4-tert-butylphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(4-tert-butylphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
PubChem CID5024996
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN'-[(4-tert-butylphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
SMILESCc1ccc(NC(=O)CC(=O)NN=Cc2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C22H27N3O2/c1-15-6-11-19(12-16(15)2)24-20(26)13-21(27)25-23-14-17-7-9-18(10-8-17)22(3,4)5/h6-12,14H,13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyZBKWLXCEXCPXSL-UHFFFAOYSA-N
XLogP4.08
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.08
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-(3,4-dimethylphenyl)-N'-[(4-fluorophenyl)methylideneamino]butanediamide
CID 3355238
N-(3-chloro-4-methylphenyl)-N'-[(4-hydroxyphenyl)methylideneamino]propanediamide
CID 3943298
N-(3,4-dimethylphenyl)-N'-[(2-hydroxyphenyl)methylideneamino]propanediamide
CID 4554672
N-(3,4-dimethylphenyl)-N'-[(4-propan-2-ylphenyl)methylideneamino]butanediamide
CID 4082454
N'-[(4-tert-butylphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3659907
N-(3,4-dimethylphenyl)-N'-[(3-ethoxyphenyl)methylideneamino]propanediamide
CID 5021212
N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 3466247
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 5174740
N-(3,4-dichlorophenyl)-N'-[(4-methylphenyl)methylideneamino]propanediamide
CID 4571509
N'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5014358
N'-[(3-methoxy-4-methylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3886822
N-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 5126961

Frequently Asked Questions

What is the IUPAC name of N'-[(4-tert-butylphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
The IUPAC name of N'-[(4-tert-butylphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide (CID 5024996) is N'-[(4-tert-butylphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide.
What is the SMILES notation for N'-[(4-tert-butylphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
The canonical SMILES for N'-[(4-tert-butylphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide is Cc1ccc(NC(=O)CC(=O)NN=Cc2ccc(C(C)(C)C)cc2)cc1C.
What is the InChIKey of N'-[(4-tert-butylphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
The InChIKey is ZBKWLXCEXCPXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-15-6-11-19(12-16(15)2)24-20(26)13-21(27)25-23-14-17-7-9-18(10-8-17)22(3,4)5/h6-12,14H,13H2,1-5H3,(H,24,26)(H,25,27).
What are the key properties of N'-[(4-tert-butylphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
N'-[(4-tert-butylphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide has a molecular weight of 365.48 g/mol, XLogP of 4.08, 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-(3,4-dimethylphenyl)propanediamide is sourced from PubChem (CID 5024996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).