N-(2,4-dimethylphenyl)-N'-methyl-N'-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanediamide

C16H20N4O3 — CID 50974036

IUPACN-(2,4-dimethylphenyl)-N'-methyl-N'-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanediamide
SMILESCc1ccc(NC(=O)CC(=O)N(C)Cc2nonc2C)c(C)c1
InChIInChI=1S/C16H20N4O3/c1-10-5-6-13(11(2)7-10)17-15(21)8-16(22)20(4)9-14-12(3)18-23-19-14/h5-7H,8-9H2,1-4H3,(H,17,21)
InChIKeyDVMJKDFWLWOIHL-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.98
Rot. Bonds5

About N-(2,4-dimethylphenyl)-N'-methyl-N'-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanediamide

N-(2,4-dimethylphenyl)-N'-methyl-N'-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanediamide (PubChem CID 50974036) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-N'-methyl-N'-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanediamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-N'-methyl-N'-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanediamide
PubChem CID50974036
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-(2,4-dimethylphenyl)-N'-methyl-N'-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanediamide
SMILESCc1ccc(NC(=O)CC(=O)N(C)Cc2nonc2C)c(C)c1
InChIInChI=1S/C16H20N4O3/c1-10-5-6-13(11(2)7-10)17-15(21)8-16(22)20(4)9-14-12(3)18-23-19-14/h5-7H,8-9H2,1-4H3,(H,17,21)
InChIKeyDVMJKDFWLWOIHL-UHFFFAOYSA-N
XLogP1.98
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-N'-methyl-N'-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanediamide?
The IUPAC name of N-(2,4-dimethylphenyl)-N'-methyl-N'-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanediamide (CID 50974036) is N-(2,4-dimethylphenyl)-N'-methyl-N'-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanediamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-N'-methyl-N'-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanediamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-N'-methyl-N'-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanediamide is Cc1ccc(NC(=O)CC(=O)N(C)Cc2nonc2C)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-N'-methyl-N'-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanediamide?
The InChIKey is DVMJKDFWLWOIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10-5-6-13(11(2)7-10)17-15(21)8-16(22)20(4)9-14-12(3)18-23-19-14/h5-7H,8-9H2,1-4H3,(H,17,21).
What are the key properties of N-(2,4-dimethylphenyl)-N'-methyl-N'-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanediamide?
N-(2,4-dimethylphenyl)-N'-methyl-N'-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanediamide has a molecular weight of 316.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-N'-methyl-N'-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanediamide is sourced from PubChem (CID 50974036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).