2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C19H19F3N4O2 — CID 111950241

IUPAC2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)c(F)c1F)NCC1Cc2ccccc2O1
InChIInChI=1S/C19H19F3N4O2/c1-23-19(24-9-12-8-11-4-2-3-5-15(11)28-12)25-10-16(27)26-14-7-6-13(20)17(21)18(14)22/h2-7,12H,8-10H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyNCPUTQMUDPARRG-UHFFFAOYSA-N
MW392.38 g/mol
LogP2.21
Rot. Bonds5

About 2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 111950241) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is 2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID111950241
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)c(F)c1F)NCC1Cc2ccccc2O1
InChIInChI=1S/C19H19F3N4O2/c1-23-19(24-9-12-8-11-4-2-3-5-15(11)28-12)25-10-16(27)26-14-7-6-13(20)17(21)18(14)22/h2-7,12H,8-10H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyNCPUTQMUDPARRG-UHFFFAOYSA-N
XLogP2.21
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 111950241) is 2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is C/N=C(\NCC(=O)Nc1ccc(F)c(F)c1F)NCC1Cc2ccccc2O1.
What is the InChIKey of 2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is NCPUTQMUDPARRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c1-23-19(24-9-12-8-11-4-2-3-5-15(11)28-12)25-10-16(27)26-14-7-6-13(20)17(21)18(14)22/h2-7,12H,8-10H2,1H3,(H,26,27)(H2,23,24,25).
What are the key properties of 2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 392.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 111950241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).