[4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl] cyanate

C18H18N2O2 — CID 166529266

IUPAC[4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl] cyanate
SMILESCC(C)C(=O)Nc1ccc(Cc2ccc(OC#N)cc2)cc1
InChIInChI=1S/C18H18N2O2/c1-13(2)18(21)20-16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)22-12-19/h3-10,13H,11H2,1-2H3,(H,20,21)
InChIKeyKKVYFKVAQHASQF-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.73
Rot. Bonds5

About [4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl] cyanate

[4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl] cyanate (PubChem CID 166529266) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is [4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl] cyanate
PubChem CID166529266
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name[4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl] cyanate
SMILESCC(C)C(=O)Nc1ccc(Cc2ccc(OC#N)cc2)cc1
InChIInChI=1S/C18H18N2O2/c1-13(2)18(21)20-16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)22-12-19/h3-10,13H,11H2,1-2H3,(H,20,21)
InChIKeyKKVYFKVAQHASQF-UHFFFAOYSA-N
XLogP3.73
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-acetamidophenyl)methyl]phenyl]-2-methylpropanamide
CID 130256848
methyl N-[4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl]carbamate;molecular hydrogen
CID 144683165
2-methyl-N-[4-(4-propan-2-yloxyanilino)phenyl]propanamide
CID 112987815
2-(4-chlorophenoxy)-N-[4-[[4-[2-(4-chlorophenoxy)propanoylamino]phenyl]methyl]phenyl]propanamide
CID 4944300
2-methyl-N-(4-propylphenyl)propanamide
CID 58658667
3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
CID 58098525
2-ethyl-N-[4-[[4-(2-ethylbutanoylamino)phenyl]methyl]phenyl]butanamide
CID 2165509
N-[4-(2-hydroxy-2-methylpropoxy)phenyl]-2-methylpropanamide
CID 111433002
3-propan-2-yloxy-N-[4-[[4-[(3-propan-2-yloxybenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 17142916
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-methylpropanamide
CID 32943144
N-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-methylpropanamide
CID 163343246
[4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate
CID 58122561

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl] cyanate?
The IUPAC name of [4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl] cyanate (CID 166529266) is [4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl] cyanate.
What is the SMILES notation for [4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl] cyanate?
The canonical SMILES for [4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl] cyanate is CC(C)C(=O)Nc1ccc(Cc2ccc(OC#N)cc2)cc1.
What is the InChIKey of [4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl] cyanate?
The InChIKey is KKVYFKVAQHASQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-13(2)18(21)20-16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)22-12-19/h3-10,13H,11H2,1-2H3,(H,20,21).
What are the key properties of [4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl] cyanate?
[4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl] cyanate has a molecular weight of 294.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl] cyanate is sourced from PubChem (CID 166529266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).