2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

C17H21F3N4O2 — CID 111501433

IUPAC2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C17H21F3N4O2/c1-11(14-8-12-6-4-5-7-13(12)26-14)23-16(21-2)22-9-15(25)24(3)10-17(18,19)20/h4-8,11H,9-10H2,1-3H3,(H2,21,22,23)
InChIKeyRRZWZLZKUXVUDF-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.68
Rot. Bonds5

About 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 111501433) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID111501433
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C17H21F3N4O2/c1-11(14-8-12-6-4-5-7-13(12)26-14)23-16(21-2)22-9-15(25)24(3)10-17(18,19)20/h4-8,11H,9-10H2,1-3H3,(H2,21,22,23)
InChIKeyRRZWZLZKUXVUDF-UHFFFAOYSA-N
XLogP2.68
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 111501433) is 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is C/N=C(\NCC(=O)N(C)CC(F)(F)F)NC(C)c1cc2ccccc2o1.
What is the InChIKey of 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is RRZWZLZKUXVUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-11(14-8-12-6-4-5-7-13(12)26-14)23-16(21-2)22-9-15(25)24(3)10-17(18,19)20/h4-8,11H,9-10H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 370.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 111501433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).