methyl N-cyclohexyl-N-(2-phenylethynyl)carbamate

C16H19NO2 — CID 11265365

IUPACmethyl N-cyclohexyl-N-(2-phenylethynyl)carbamate
SMILESCOC(=O)N(C#Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C16H19NO2/c1-19-16(18)17(15-10-6-3-7-11-15)13-12-14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3
InChIKeyUIPVYOIPLKGDQS-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.40
Rot. Bonds1

About methyl N-cyclohexyl-N-(2-phenylethynyl)carbamate

methyl N-cyclohexyl-N-(2-phenylethynyl)carbamate (PubChem CID 11265365) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl N-cyclohexyl-N-(2-phenylethynyl)carbamate.

Molecular Properties

Compound Namemethyl N-cyclohexyl-N-(2-phenylethynyl)carbamate
PubChem CID11265365
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namemethyl N-cyclohexyl-N-(2-phenylethynyl)carbamate
SMILESCOC(=O)N(C#Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C16H19NO2/c1-19-16(18)17(15-10-6-3-7-11-15)13-12-14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3
InChIKeyUIPVYOIPLKGDQS-UHFFFAOYSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-cyclohexyl-N-(2-phenylethynyl)carbamate?
The IUPAC name of methyl N-cyclohexyl-N-(2-phenylethynyl)carbamate (CID 11265365) is methyl N-cyclohexyl-N-(2-phenylethynyl)carbamate.
What is the SMILES notation for methyl N-cyclohexyl-N-(2-phenylethynyl)carbamate?
The canonical SMILES for methyl N-cyclohexyl-N-(2-phenylethynyl)carbamate is COC(=O)N(C#Cc1ccccc1)C1CCCCC1.
What is the InChIKey of methyl N-cyclohexyl-N-(2-phenylethynyl)carbamate?
The InChIKey is UIPVYOIPLKGDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-19-16(18)17(15-10-6-3-7-11-15)13-12-14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3.
What are the key properties of methyl N-cyclohexyl-N-(2-phenylethynyl)carbamate?
methyl N-cyclohexyl-N-(2-phenylethynyl)carbamate has a molecular weight of 257.33 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyclohexyl-N-(2-phenylethynyl)carbamate is sourced from PubChem (CID 11265365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).