[7-[(4-ethenylphenyl)carbamoylamino]-4-(isocyanatomethyl)heptyl] cyanate

C19H24N4O3 — CID 58114794

IUPAC[7-[(4-ethenylphenyl)carbamoylamino]-4-(isocyanatomethyl)heptyl] cyanate
SMILESC=Cc1ccc(NC(=O)NCCCC(CCCOC#N)CN=C=O)cc1
InChIInChI=1S/C19H24N4O3/c1-2-16-7-9-18(10-8-16)23-19(25)22-11-3-5-17(13-21-15-24)6-4-12-26-14-20/h2,7-10,17H,1,3-6,11-13H2,(H2,22,23,25)
InChIKeyBAPNQIXLBLXCMB-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.46
Rot. Bonds12

About [7-[(4-ethenylphenyl)carbamoylamino]-4-(isocyanatomethyl)heptyl] cyanate

[7-[(4-ethenylphenyl)carbamoylamino]-4-(isocyanatomethyl)heptyl] cyanate (PubChem CID 58114794) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is [7-[(4-ethenylphenyl)carbamoylamino]-4-(isocyanatomethyl)heptyl] cyanate.

Molecular Properties

Compound Name[7-[(4-ethenylphenyl)carbamoylamino]-4-(isocyanatomethyl)heptyl] cyanate
PubChem CID58114794
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name[7-[(4-ethenylphenyl)carbamoylamino]-4-(isocyanatomethyl)heptyl] cyanate
SMILESC=Cc1ccc(NC(=O)NCCCC(CCCOC#N)CN=C=O)cc1
InChIInChI=1S/C19H24N4O3/c1-2-16-7-9-18(10-8-16)23-19(25)22-11-3-5-17(13-21-15-24)6-4-12-26-14-20/h2,7-10,17H,1,3-6,11-13H2,(H2,22,23,25)
InChIKeyBAPNQIXLBLXCMB-UHFFFAOYSA-N
XLogP3.46
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethenylphenyl)-3-[6-[(4-ethenylphenyl)carbamoylamino]hexyl]urea
CID 11704173
1-(6-chlorohexyl)-3-[4-(2-phenylethenyl)phenyl]urea
CID 5240562
6-(pyridin-2-ylcarbamoylamino)hexyl cyanate
CID 139402160
(2S)-4-[(4-cyanophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107835130
1-(4-acetylphenyl)-3-(4-cyanobutyl)urea
CID 63297190
N,N'-bis(4-ethenylphenyl)butanediamide
CID 12519604
(4-ethenylphenyl)carbamic acid
CID 22352089
4-(3-chloropropylcarbamoylamino)benzoic acid
CID 127562069
1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63297615
1-(2-ethenoxyethyl)-3-(4-fluorophenyl)urea
CID 2282649
[4-[[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]phenyl]methyl cyanate
CID 58098531
1-(4-cyanophenyl)-3-(4-oxopentyl)urea
CID 58032855

Frequently Asked Questions

What is the IUPAC name of [7-[(4-ethenylphenyl)carbamoylamino]-4-(isocyanatomethyl)heptyl] cyanate?
The IUPAC name of [7-[(4-ethenylphenyl)carbamoylamino]-4-(isocyanatomethyl)heptyl] cyanate (CID 58114794) is [7-[(4-ethenylphenyl)carbamoylamino]-4-(isocyanatomethyl)heptyl] cyanate.
What is the SMILES notation for [7-[(4-ethenylphenyl)carbamoylamino]-4-(isocyanatomethyl)heptyl] cyanate?
The canonical SMILES for [7-[(4-ethenylphenyl)carbamoylamino]-4-(isocyanatomethyl)heptyl] cyanate is C=Cc1ccc(NC(=O)NCCCC(CCCOC#N)CN=C=O)cc1.
What is the InChIKey of [7-[(4-ethenylphenyl)carbamoylamino]-4-(isocyanatomethyl)heptyl] cyanate?
The InChIKey is BAPNQIXLBLXCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-2-16-7-9-18(10-8-16)23-19(25)22-11-3-5-17(13-21-15-24)6-4-12-26-14-20/h2,7-10,17H,1,3-6,11-13H2,(H2,22,23,25).
What are the key properties of [7-[(4-ethenylphenyl)carbamoylamino]-4-(isocyanatomethyl)heptyl] cyanate?
[7-[(4-ethenylphenyl)carbamoylamino]-4-(isocyanatomethyl)heptyl] cyanate has a molecular weight of 356.43 g/mol, XLogP of 3.46, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-ethenylphenyl)carbamoylamino]-4-(isocyanatomethyl)heptyl] cyanate is sourced from PubChem (CID 58114794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).