N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C23H29N3O3 — CID 34971634

About N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 34971634) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
• PubChem CID: 34971634
• Molecular Formula: C23H29N3O3
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.22
• IUPAC Name: N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
• SMILES: CCc1ccc([C@@H](CNC(=O)CCN2C(=O)COc3ccccc32)N(C)C)cc1
• InChI: InChI=1S/C23H29N3O3/c1-4-17-9-11-18(12-10-17)20(25(2)3)15-24-22(27)13-14-26-19-7-5-6-8-21(19)29-16-23(26)28/h5-12,20H,4,13-16H2,1-3H3,(H,24,27)/t20-/m1/s1
• InChIKey: JFMHUDNHXWRNBI-HXUWFJFHSA-N
• XLogP: 2.78
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?

The IUPAC name of N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 34971634) is N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?

The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is CCc1ccc([C@@H](CNC(=O)CCN2C(=O)COc3ccccc32)N(C)C)cc1.

What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?

The InChIKey is JFMHUDNHXWRNBI-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-4-17-9-11-18(12-10-17)20(25(2)3)15-24-22(27)13-14-26-19-7-5-6-8-21(19)29-16-23(26)28/h5-12,20H,4,13-16H2,1-3H3,(H,24,27)/t20-/m1/s1.

What are the key properties of N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?

N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 395.50 g/mol, XLogP of 2.78, 8 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-(4-ethylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 34971634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).