N-(4-cyanophenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide

C16H16N4O3 — CID 108970171

IUPACN-(4-cyanophenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide
SMILESCc1cc(NC(=O)C(C)(C)C(=O)Nc2ccc(C#N)cc2)no1
InChIInChI=1S/C16H16N4O3/c1-10-8-13(20-23-10)19-15(22)16(2,3)14(21)18-12-6-4-11(9-17)5-7-12/h4-8H,1-3H3,(H,18,21)(H,19,20,22)
InChIKeyRQEOWDDXHGZKBP-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.46
Rot. Bonds4

About N-(4-cyanophenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide

N-(4-cyanophenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide (PubChem CID 108970171) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide
PubChem CID108970171
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC NameN-(4-cyanophenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide
SMILESCc1cc(NC(=O)C(C)(C)C(=O)Nc2ccc(C#N)cc2)no1
InChIInChI=1S/C16H16N4O3/c1-10-8-13(20-23-10)19-15(22)16(2,3)14(21)18-12-6-4-11(9-17)5-7-12/h4-8H,1-3H3,(H,18,21)(H,19,20,22)
InChIKeyRQEOWDDXHGZKBP-UHFFFAOYSA-N
XLogP2.46
TPSA108.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyanophenyl)-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide
CID 108956954
N-(4-cyanophenyl)-N'-(4-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969446
N-(4-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
CID 108969023
N-(4-cyanophenyl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide
CID 108968519
N-(4-cyanophenyl)-2,2-dimethylpropanamide
CID 4927441
N-(2-chlorophenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide
CID 108968909
N-(4-cyanophenyl)-2,2-difluoropropanamide
CID 142563454
N-(4-cyanophenyl)-N'-(2,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108970065
2-methyl-2-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 62836911
N-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
CID 108968904
N-(4-cyanophenyl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108969922
N-(3-chloro-2-methylphenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide
CID 108969068

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide?
The IUPAC name of N-(4-cyanophenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide (CID 108970171) is N-(4-cyanophenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide.
What is the SMILES notation for N-(4-cyanophenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide?
The canonical SMILES for N-(4-cyanophenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide is Cc1cc(NC(=O)C(C)(C)C(=O)Nc2ccc(C#N)cc2)no1.
What is the InChIKey of N-(4-cyanophenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide?
The InChIKey is RQEOWDDXHGZKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-10-8-13(20-23-10)19-15(22)16(2,3)14(21)18-12-6-4-11(9-17)5-7-12/h4-8H,1-3H3,(H,18,21)(H,19,20,22).
What are the key properties of N-(4-cyanophenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide?
N-(4-cyanophenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide has a molecular weight of 312.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide is sourced from PubChem (CID 108970171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).