N'-(4-tert-butylphenyl)-N-[(2-methylphenyl)methyl]propanediamide

C21H26N2O2 — CID 108945444

IUPACN'-(4-tert-butylphenyl)-N-[(2-methylphenyl)methyl]propanediamide
SMILESCc1ccccc1CNC(=O)CC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H26N2O2/c1-15-7-5-6-8-16(15)14-22-19(24)13-20(25)23-18-11-9-17(10-12-18)21(2,3)4/h5-12H,13-14H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyVEXLCEAABMBARJ-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.94
Rot. Bonds5

About N'-(4-tert-butylphenyl)-N-[(2-methylphenyl)methyl]propanediamide

N'-(4-tert-butylphenyl)-N-[(2-methylphenyl)methyl]propanediamide (PubChem CID 108945444) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N'-(4-tert-butylphenyl)-N-[(2-methylphenyl)methyl]propanediamide.

Molecular Properties

Compound NameN'-(4-tert-butylphenyl)-N-[(2-methylphenyl)methyl]propanediamide
PubChem CID108945444
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC NameN'-(4-tert-butylphenyl)-N-[(2-methylphenyl)methyl]propanediamide
SMILESCc1ccccc1CNC(=O)CC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H26N2O2/c1-15-7-5-6-8-16(15)14-22-19(24)13-20(25)23-18-11-9-17(10-12-18)21(2,3)4/h5-12H,13-14H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyVEXLCEAABMBARJ-UHFFFAOYSA-N
XLogP3.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butylphenyl)-N'-(2-methylphenyl)propanediamide
CID 108952923
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
N'-(3-methylphenyl)-N-[(2-methylphenyl)methyl]propanediamide
CID 108945423
N'-(3-fluorophenyl)-N-[(2-methylphenyl)methyl]propanediamide
CID 108945493
N-[(2-methylphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108945471
1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 98000588
3,3-dimethyl-N-[(2-methylphenyl)methyl]butanamide
CID 110755430
N'-(2-ethyl-6-methylphenyl)-N-[(2-methylphenyl)methyl]propanediamide
CID 108945437
N'-(2-fluorophenyl)-N-[(2-methylphenyl)methyl]propanediamide
CID 108945445
N-[2-(4-tert-butylanilino)-2-oxoethyl]-2-phenylacetamide
CID 27258908
4-tert-butyl-N-[4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide
CID 26164225
N'-(4-tert-butylphenyl)-N-prop-2-enylpropanediamide
CID 108941269

Frequently Asked Questions

What is the IUPAC name of N'-(4-tert-butylphenyl)-N-[(2-methylphenyl)methyl]propanediamide?
The IUPAC name of N'-(4-tert-butylphenyl)-N-[(2-methylphenyl)methyl]propanediamide (CID 108945444) is N'-(4-tert-butylphenyl)-N-[(2-methylphenyl)methyl]propanediamide.
What is the SMILES notation for N'-(4-tert-butylphenyl)-N-[(2-methylphenyl)methyl]propanediamide?
The canonical SMILES for N'-(4-tert-butylphenyl)-N-[(2-methylphenyl)methyl]propanediamide is Cc1ccccc1CNC(=O)CC(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N'-(4-tert-butylphenyl)-N-[(2-methylphenyl)methyl]propanediamide?
The InChIKey is VEXLCEAABMBARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15-7-5-6-8-16(15)14-22-19(24)13-20(25)23-18-11-9-17(10-12-18)21(2,3)4/h5-12H,13-14H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of N'-(4-tert-butylphenyl)-N-[(2-methylphenyl)methyl]propanediamide?
N'-(4-tert-butylphenyl)-N-[(2-methylphenyl)methyl]propanediamide has a molecular weight of 338.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-tert-butylphenyl)-N-[(2-methylphenyl)methyl]propanediamide is sourced from PubChem (CID 108945444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).