[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl] cyanate

C17H25N3O2 — CID 154593824

IUPAC[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl] cyanate
SMILESCCCCC(CC)CNC(=O)Nc1cc(OC#N)ccc1C
InChIInChI=1S/C17H25N3O2/c1-4-6-7-14(5-2)11-19-17(21)20-16-10-15(22-12-18)9-8-13(16)3/h8-10,14H,4-7,11H2,1-3H3,(H2,19,20,21)
InChIKeyDJRHHXNDBXWKSY-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.19
Rot. Bonds8

About [3-(2-ethylhexylcarbamoylamino)-4-methylphenyl] cyanate

[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl] cyanate (PubChem CID 154593824) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is [3-(2-ethylhexylcarbamoylamino)-4-methylphenyl] cyanate.

Molecular Properties

Compound Name[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl] cyanate
PubChem CID154593824
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl] cyanate
SMILESCCCCC(CC)CNC(=O)Nc1cc(OC#N)ccc1C
InChIInChI=1S/C17H25N3O2/c1-4-6-7-14(5-2)11-19-17(21)20-16-10-15(22-12-18)9-8-13(16)3/h8-10,14H,4-7,11H2,1-3H3,(H2,19,20,21)
InChIKeyDJRHHXNDBXWKSY-UHFFFAOYSA-N
XLogP4.19
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea
CID 101499424
1-(2,5-dimethoxyphenyl)-3-(2-ethylhexyl)urea
CID 75864935
ethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate
CID 58918485
1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea
CID 102416260
1-(2,3-dimethylphenyl)-3-(2-ethylhexyl)urea
CID 129089188
methyl 2-amino-N-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]-2-methyliminoethanimidate
CID 155029541
1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea
CID 58918481
2-(2,5-dimethylphenoxy)-N-(2-ethylhexyl)acetamide
CID 19167363
N-(5-chloro-2-methylphenyl)-2-(2-ethylhexylamino)acetamide
CID 103601419
N-(5-cyano-2-methylphenyl)-2-ethylhexanamide
CID 47475993
N-(5-amino-2-methylphenyl)-3-ethylheptanamide;hydrochloride
CID 120568529
1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea
CID 97027505

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethylhexylcarbamoylamino)-4-methylphenyl] cyanate?
The IUPAC name of [3-(2-ethylhexylcarbamoylamino)-4-methylphenyl] cyanate (CID 154593824) is [3-(2-ethylhexylcarbamoylamino)-4-methylphenyl] cyanate.
What is the SMILES notation for [3-(2-ethylhexylcarbamoylamino)-4-methylphenyl] cyanate?
The canonical SMILES for [3-(2-ethylhexylcarbamoylamino)-4-methylphenyl] cyanate is CCCCC(CC)CNC(=O)Nc1cc(OC#N)ccc1C.
What is the InChIKey of [3-(2-ethylhexylcarbamoylamino)-4-methylphenyl] cyanate?
The InChIKey is DJRHHXNDBXWKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-4-6-7-14(5-2)11-19-17(21)20-16-10-15(22-12-18)9-8-13(16)3/h8-10,14H,4-7,11H2,1-3H3,(H2,19,20,21).
What are the key properties of [3-(2-ethylhexylcarbamoylamino)-4-methylphenyl] cyanate?
[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl] cyanate has a molecular weight of 303.41 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethylhexylcarbamoylamino)-4-methylphenyl] cyanate is sourced from PubChem (CID 154593824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).