methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate

C23H19N3O3 — CID 168957709

IUPACmethyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)N(C)c1ccc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)cc1
InChIInChI=1S/C23H19N3O3/c1-26(23(28)29-2)21-13-10-18(11-14-21)22(27)25-20-8-5-6-17(16-20)9-12-19-7-3-4-15-24-19/h3-8,10-11,13-16H,1-2H3,(H,25,27)
InChIKeyTVUYGKFPNRKKCK-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.94
Rot. Bonds3

About methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate

methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate (PubChem CID 168957709) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate
PubChem CID168957709
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Namemethyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)N(C)c1ccc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)cc1
InChIInChI=1S/C23H19N3O3/c1-26(23(28)29-2)21-13-10-18(11-14-21)22(27)25-20-8-5-6-17(16-20)9-12-19-7-3-4-15-24-19/h3-8,10-11,13-16H,1-2H3,(H,25,27)
InChIKeyTVUYGKFPNRKKCK-UHFFFAOYSA-N
XLogP3.94
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18225707
3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 31404296
4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18292955
2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 31404262
N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide
CID 168817074
3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 55718669
4-[ethyl(propanoyl)amino]-N-[3-methoxy-5-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 168957697
4-(5-hydroxy-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 168957716
2-(4-propanoylphenoxy)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 18283760
1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide
CID 134053136
4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 168957732
3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 46554106

Frequently Asked Questions

What is the IUPAC name of methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate?
The IUPAC name of methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate (CID 168957709) is methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate is COC(=O)N(C)c1ccc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)cc1.
What is the InChIKey of methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate?
The InChIKey is TVUYGKFPNRKKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-26(23(28)29-2)21-13-10-18(11-14-21)22(27)25-20-8-5-6-17(16-20)9-12-19-7-3-4-15-24-19/h3-8,10-11,13-16H,1-2H3,(H,25,27).
What are the key properties of methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate?
methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate has a molecular weight of 385.42 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 168957709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).