2-benzylidene-N,N'-bis(2,4-dimethylphenyl)propanediamide

C26H26N2O2 — CID 7972340

IUPAC2-benzylidene-N,N'-bis(2,4-dimethylphenyl)propanediamide
SMILESCc1ccc(NC(=O)C(=Cc2ccccc2)C(=O)Nc2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C26H26N2O2/c1-17-10-12-23(19(3)14-17)27-25(29)22(16-21-8-6-5-7-9-21)26(30)28-24-13-11-18(2)15-20(24)4/h5-16H,1-4H3,(H,27,29)(H,28,30)
InChIKeyALDZIGZEULFYRI-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.58
Rot. Bonds5

About 2-benzylidene-N,N'-bis(2,4-dimethylphenyl)propanediamide

2-benzylidene-N,N'-bis(2,4-dimethylphenyl)propanediamide (PubChem CID 7972340) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-benzylidene-N,N'-bis(2,4-dimethylphenyl)propanediamide.

Molecular Properties

Compound Name2-benzylidene-N,N'-bis(2,4-dimethylphenyl)propanediamide
PubChem CID7972340
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name2-benzylidene-N,N'-bis(2,4-dimethylphenyl)propanediamide
SMILESCc1ccc(NC(=O)C(=Cc2ccccc2)C(=O)Nc2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C26H26N2O2/c1-17-10-12-23(19(3)14-17)27-25(29)22(16-21-8-6-5-7-9-21)26(30)28-24-13-11-18(2)15-20(24)4/h5-16H,1-4H3,(H,27,29)(H,28,30)
InChIKeyALDZIGZEULFYRI-UHFFFAOYSA-N
XLogP5.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(2,4-dimethylphenyl)-3-phenylprop-2-enamide
CID 716250
(2E)-2-benzylidene-N-(2,4-dimethylphenyl)butanamide
CID 101189502
N,N'-bis(2,4-dimethylphenyl)-2-[(4-ethylphenyl)methylidene]propanediamide
CID 7972356
N,N'-bis(2,4-dimethylphenyl)oxamide
CID 3416969
(E)-N-(2,5-dimethylphenyl)-2,3-diphenylprop-2-enamide
CID 6512373
2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide
CID 78119677
(E)-N-(4-chloro-2-methylphenyl)-2,3-diphenylprop-2-enamide
CID 19174131
2-[(3,4-difluorophenyl)methylidene]-N,N'-bis(2-methylphenyl)propanediamide
CID 9446874
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124
(Z)-N-(2-methoxy-4-methylphenyl)-2,3-diphenylprop-2-enamide
CID 6140104
N-(2,4-dimethylphenyl)-3-hydroxybut-2-enamide
CID 86134695
N-(2,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51161212

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-N,N'-bis(2,4-dimethylphenyl)propanediamide?
The IUPAC name of 2-benzylidene-N,N'-bis(2,4-dimethylphenyl)propanediamide (CID 7972340) is 2-benzylidene-N,N'-bis(2,4-dimethylphenyl)propanediamide.
What is the SMILES notation for 2-benzylidene-N,N'-bis(2,4-dimethylphenyl)propanediamide?
The canonical SMILES for 2-benzylidene-N,N'-bis(2,4-dimethylphenyl)propanediamide is Cc1ccc(NC(=O)C(=Cc2ccccc2)C(=O)Nc2ccc(C)cc2C)c(C)c1.
What is the InChIKey of 2-benzylidene-N,N'-bis(2,4-dimethylphenyl)propanediamide?
The InChIKey is ALDZIGZEULFYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-17-10-12-23(19(3)14-17)27-25(29)22(16-21-8-6-5-7-9-21)26(30)28-24-13-11-18(2)15-20(24)4/h5-16H,1-4H3,(H,27,29)(H,28,30).
What are the key properties of 2-benzylidene-N,N'-bis(2,4-dimethylphenyl)propanediamide?
2-benzylidene-N,N'-bis(2,4-dimethylphenyl)propanediamide has a molecular weight of 398.51 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-N,N'-bis(2,4-dimethylphenyl)propanediamide is sourced from PubChem (CID 7972340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).