2-(4-chloro-2-methylphenoxy)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide

C22H20ClN3O3 — CID 45165965

IUPAC2-(4-chloro-2-methylphenoxy)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)NCC1Cc2cc(-c3cnccn3)ccc2O1
InChIInChI=1S/C22H20ClN3O3/c1-14-8-17(23)3-5-20(14)28-13-22(27)26-11-18-10-16-9-15(2-4-21(16)29-18)19-12-24-6-7-25-19/h2-9,12,18H,10-11,13H2,1H3,(H,26,27)
InChIKeyFBKMWTYGZRGDMF-UHFFFAOYSA-N
MW409.87 g/mol
LogP3.60
Rot. Bonds6

About 2-(4-chloro-2-methylphenoxy)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide

2-(4-chloro-2-methylphenoxy)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide (PubChem CID 45165965) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
PubChem CID45165965
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)NCC1Cc2cc(-c3cnccn3)ccc2O1
InChIInChI=1S/C22H20ClN3O3/c1-14-8-17(23)3-5-20(14)28-13-22(27)26-11-18-10-16-9-15(2-4-21(16)29-18)19-12-24-6-7-25-19/h2-9,12,18H,10-11,13H2,1H3,(H,26,27)
InChIKeyFBKMWTYGZRGDMF-UHFFFAOYSA-N
XLogP3.60
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide (CID 45165965) is 2-(4-chloro-2-methylphenoxy)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide is Cc1cc(Cl)ccc1OCC(=O)NCC1Cc2cc(-c3cnccn3)ccc2O1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?
The InChIKey is FBKMWTYGZRGDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-14-8-17(23)3-5-20(14)28-13-22(27)26-11-18-10-16-9-15(2-4-21(16)29-18)19-12-24-6-7-25-19/h2-9,12,18H,10-11,13H2,1H3,(H,26,27).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?
2-(4-chloro-2-methylphenoxy)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide has a molecular weight of 409.87 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide is sourced from PubChem (CID 45165965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).