N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide

C21H23FN2O3 — CID 52895585

About N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide

N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 52895585) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
• PubChem CID: 52895585
• Molecular Formula: C21H23FN2O3
• Molecular Weight: 370.42 g/mol
• Exact Mass: 370.17
• IUPAC Name: N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
• SMILES: COc1ccc2oc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)c(C)c2c1
• InChI: InChI=1S/C21H23FN2O3/c1-13-17-11-16(26-4)8-9-19(17)27-20(13)21(25)23-12-18(24(2)3)14-6-5-7-15(22)10-14/h5-11,18H,12H2,1-4H3,(H,23,25)/t18-/m1/s1
• InChIKey: SHOBNRLELMICBU-GOSISDBHSA-N
• XLogP: 3.92
• TPSA: 54.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.42
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide (CID 52895585) is N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide is COc1ccc2oc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)c(C)c2c1.

What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide?

The InChIKey is SHOBNRLELMICBU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-13-17-11-16(26-4)8-9-19(17)27-20(13)21(25)23-12-18(24(2)3)14-6-5-7-15(22)10-14/h5-11,18H,12H2,1-4H3,(H,23,25)/t18-/m1/s1.

What are the key properties of N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide?

N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 370.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 52895585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).