methyl N-[[4-[2-(2-amino-4-fluorophenyl)ethynyl]phenyl]methyl]-N-methylcarbamate

C18H17FN2O2 — CID 141136927

IUPACmethyl N-[[4-[2-(2-amino-4-fluorophenyl)ethynyl]phenyl]methyl]-N-methylcarbamate
SMILESCOC(=O)N(C)Cc1ccc(C#Cc2ccc(F)cc2N)cc1
InChIInChI=1S/C18H17FN2O2/c1-21(18(22)23-2)12-14-5-3-13(4-6-14)7-8-15-9-10-16(19)11-17(15)20/h3-6,9-11H,12,20H2,1-2H3
InChIKeyPLHZJSYROLBDIQ-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.01
Rot. Bonds2

About methyl N-[[4-[2-(2-amino-4-fluorophenyl)ethynyl]phenyl]methyl]-N-methylcarbamate

methyl N-[[4-[2-(2-amino-4-fluorophenyl)ethynyl]phenyl]methyl]-N-methylcarbamate (PubChem CID 141136927) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is methyl N-[[4-[2-(2-amino-4-fluorophenyl)ethynyl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[[4-[2-(2-amino-4-fluorophenyl)ethynyl]phenyl]methyl]-N-methylcarbamate
PubChem CID141136927
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Namemethyl N-[[4-[2-(2-amino-4-fluorophenyl)ethynyl]phenyl]methyl]-N-methylcarbamate
SMILESCOC(=O)N(C)Cc1ccc(C#Cc2ccc(F)cc2N)cc1
InChIInChI=1S/C18H17FN2O2/c1-21(18(22)23-2)12-14-5-3-13(4-6-14)7-8-15-9-10-16(19)11-17(15)20/h3-6,9-11H,12,20H2,1-2H3
InChIKeyPLHZJSYROLBDIQ-UHFFFAOYSA-N
XLogP3.01
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[[4-[2-(2-amino-4-fluorophenyl)ethynyl]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of methyl N-[[4-[2-(2-amino-4-fluorophenyl)ethynyl]phenyl]methyl]-N-methylcarbamate (CID 141136927) is methyl N-[[4-[2-(2-amino-4-fluorophenyl)ethynyl]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[[4-[2-(2-amino-4-fluorophenyl)ethynyl]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[[4-[2-(2-amino-4-fluorophenyl)ethynyl]phenyl]methyl]-N-methylcarbamate is COC(=O)N(C)Cc1ccc(C#Cc2ccc(F)cc2N)cc1.
What is the InChIKey of methyl N-[[4-[2-(2-amino-4-fluorophenyl)ethynyl]phenyl]methyl]-N-methylcarbamate?
The InChIKey is PLHZJSYROLBDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-21(18(22)23-2)12-14-5-3-13(4-6-14)7-8-15-9-10-16(19)11-17(15)20/h3-6,9-11H,12,20H2,1-2H3.
What are the key properties of methyl N-[[4-[2-(2-amino-4-fluorophenyl)ethynyl]phenyl]methyl]-N-methylcarbamate?
methyl N-[[4-[2-(2-amino-4-fluorophenyl)ethynyl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 312.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[2-(2-amino-4-fluorophenyl)ethynyl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 141136927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).