N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide

C14H17N3O2 — CID 43315681

IUPACN'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide
SMILESCC(C)(C)c1ccc(NC(=O)C(=O)NCC#N)cc1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)10-4-6-11(7-5-10)17-13(19)12(18)16-9-8-15/h4-7H,9H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyQEWVUVGKYUNKMP-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.56
Rot. Bonds2

About N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide

N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide (PubChem CID 43315681) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide.

Molecular Properties

Compound NameN'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide
PubChem CID43315681
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide
SMILESCC(C)(C)c1ccc(NC(=O)C(=O)NCC#N)cc1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)10-4-6-11(7-5-10)17-13(19)12(18)16-9-8-15/h4-7H,9H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyQEWVUVGKYUNKMP-UHFFFAOYSA-N
XLogP1.56
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide
CID 43315997
N-(cyanomethyl)-N'-(3,4-dichlorophenyl)oxamide
CID 43315781
ethyl 4-[[2-(cyanomethylamino)-2-oxoacetyl]amino]benzoate
CID 43469171
N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
CID 67933363
N-(4-tert-butylphenyl)-N'-(4-iodophenyl)oxamide
CID 108529818
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
N'-(4-tert-butylphenyl)-N-(4-hydroxy-2-methylpentyl)oxamide
CID 111456250
4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide
CID 108922528
N'-(4-tert-butylphenyl)-N-[2-(4-methoxyphenoxy)ethyl]oxamide
CID 108529800
N-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide
CID 62811653
N'-(4-tert-butylphenyl)-N-[2-(4-chlorophenyl)ethyl]oxamide
CID 108985809
N-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide
CID 43316088

Frequently Asked Questions

What is the IUPAC name of N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide?
The IUPAC name of N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide (CID 43315681) is N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide.
What is the SMILES notation for N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide?
The canonical SMILES for N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide is CC(C)(C)c1ccc(NC(=O)C(=O)NCC#N)cc1.
What is the InChIKey of N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide?
The InChIKey is QEWVUVGKYUNKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,3)10-4-6-11(7-5-10)17-13(19)12(18)16-9-8-15/h4-7H,9H2,1-3H3,(H,16,18)(H,17,19).
What are the key properties of N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide?
N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide has a molecular weight of 259.31 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide is sourced from PubChem (CID 43315681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).