(2S)-2-[ethyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpropanamide

C31H38FN3O3 — CID 59033857

About (2S)-2-[ethyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpropanamide

(2S)-2-[ethyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpropanamide (PubChem CID 59033857) has the molecular formula C31H38FN3O3 and a molecular weight of 519.66 g/mol. Its IUPAC name is (2S)-2-[ethyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[ethyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpropanamide
• PubChem CID: 59033857
• Molecular Formula: C31H38FN3O3
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.29
• IUPAC Name: (2S)-2-[ethyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpropanamide
• SMILES: CCN(C)[C@@H](Cc1ccccc1)C(=O)N(Cc1ccc(F)cc1)c1cccc(OCCN2CCOCC2)c1
• InChI: InChI=1S/C31H38FN3O3/c1-3-33(2)30(22-25-8-5-4-6-9-25)31(36)35(24-26-12-14-27(32)15-13-26)28-10-7-11-29(23-28)38-21-18-34-16-19-37-20-17-34/h4-15,23,30H,3,16-22,24H2,1-2H3/t30-/m0/s1
• InChIKey: RADSKMGFTSYAIX-PMERELPUSA-N
• XLogP: 4.63
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[ethyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpropanamide (CID 59033857) is (2S)-2-[ethyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[ethyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[ethyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpropanamide is CCN(C)[C@@H](Cc1ccccc1)C(=O)N(Cc1ccc(F)cc1)c1cccc(OCCN2CCOCC2)c1.

What is the InChIKey of (2S)-2-[ethyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpropanamide?

The InChIKey is RADSKMGFTSYAIX-PMERELPUSA-N. The full InChI is InChI=1S/C31H38FN3O3/c1-3-33(2)30(22-25-8-5-4-6-9-25)31(36)35(24-26-12-14-27(32)15-13-26)28-10-7-11-29(23-28)38-21-18-34-16-19-37-20-17-34/h4-15,23,30H,3,16-22,24H2,1-2H3/t30-/m0/s1.

What are the key properties of (2S)-2-[ethyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpropanamide?

(2S)-2-[ethyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpropanamide has a molecular weight of 519.66 g/mol, XLogP of 4.63, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[ethyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 59033857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).