(2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide

C26H33N3O6 — CID 93319396

About (2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide

(2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide (PubChem CID 93319396) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is (2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
• PubChem CID: 93319396
• Molecular Formula: C26H33N3O6
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.24
• IUPAC Name: (2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
• SMILES: CCN(CC)CCNC(=O)[C@H](C)N1C(=O)COc2ccc(C(=O)COc3cccc(OC)c3)cc21
• InChI: InChI=1S/C26H33N3O6/c1-5-28(6-2)13-12-27-26(32)18(3)29-22-14-19(10-11-24(22)35-17-25(29)31)23(30)16-34-21-9-7-8-20(15-21)33-4/h7-11,14-15,18H,5-6,12-13,16-17H2,1-4H3,(H,27,32)/t18-/m0/s1
• InChIKey: TYVBVHVESFIIFN-SFHVURJKSA-N
• XLogP: 2.53
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?

The IUPAC name of (2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide (CID 93319396) is (2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide.

What is the SMILES notation for (2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?

The canonical SMILES for (2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide is CCN(CC)CCNC(=O)[C@H](C)N1C(=O)COc2ccc(C(=O)COc3cccc(OC)c3)cc21.

What is the InChIKey of (2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?

The InChIKey is TYVBVHVESFIIFN-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-5-28(6-2)13-12-27-26(32)18(3)29-22-14-19(10-11-24(22)35-17-25(29)31)23(30)16-34-21-9-7-8-20(15-21)33-4/h7-11,14-15,18H,5-6,12-13,16-17H2,1-4H3,(H,27,32)/t18-/m0/s1.

What are the key properties of (2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?

(2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide has a molecular weight of 483.57 g/mol, XLogP of 2.53, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide is sourced from PubChem (CID 93319396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).