N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide

C21H24FN3O3 — CID 30594655

About N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide

N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 30594655) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
• PubChem CID: 30594655
• Molecular Formula: C21H24FN3O3
• Molecular Weight: 385.44 g/mol
• Exact Mass: 385.18
• IUPAC Name: N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
• SMILES: CN(C)[C@@H](CNC(=O)CCCn1c(=O)oc2ccccc21)c1cccc(F)c1
• InChI: InChI=1S/C21H24FN3O3/c1-24(2)18(15-7-5-8-16(22)13-15)14-23-20(26)11-6-12-25-17-9-3-4-10-19(17)28-21(25)27/h3-5,7-10,13,18H,6,11-12,14H2,1-2H3,(H,23,26)/t18-/m0/s1
• InChIKey: KJRVWWSSPIJYJQ-SFHVURJKSA-N
• XLogP: 2.93
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.44
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?

The IUPAC name of N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 30594655) is N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide.

What is the SMILES notation for N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?

The canonical SMILES for N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide is CN(C)[C@@H](CNC(=O)CCCn1c(=O)oc2ccccc21)c1cccc(F)c1.

What is the InChIKey of N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?

The InChIKey is KJRVWWSSPIJYJQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-24(2)18(15-7-5-8-16(22)13-15)14-23-20(26)11-6-12-25-17-9-3-4-10-19(17)28-21(25)27/h3-5,7-10,13,18H,6,11-12,14H2,1-2H3,(H,23,26)/t18-/m0/s1.

What are the key properties of N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?

N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 385.44 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 30594655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).