2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide

C24H29N5O2 — CID 41236700

About 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide

2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide (PubChem CID 41236700) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
• PubChem CID: 41236700
• Molecular Formula: C24H29N5O2
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.23
• IUPAC Name: 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
• SMILES: CCN1C[C@H](CN(C)CC(=O)Nc2cc(C)nn2-c2ccccc2)Oc2ccccc21
• InChI: InChI=1S/C24H29N5O2/c1-4-28-16-20(31-22-13-9-8-12-21(22)28)15-27(3)17-24(30)25-23-14-18(2)26-29(23)19-10-6-5-7-11-19/h5-14,20H,4,15-17H2,1-3H3,(H,25,30)/t20-/m0/s1
• InChIKey: XCGTUMPOHRYVDB-FQEVSTJZSA-N
• XLogP: 3.34
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?

The IUPAC name of 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide (CID 41236700) is 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide.

What is the SMILES notation for 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?

The canonical SMILES for 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide is CCN1C[C@H](CN(C)CC(=O)Nc2cc(C)nn2-c2ccccc2)Oc2ccccc21.

What is the InChIKey of 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?

The InChIKey is XCGTUMPOHRYVDB-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-4-28-16-20(31-22-13-9-8-12-21(22)28)15-27(3)17-24(30)25-23-14-18(2)26-29(23)19-10-6-5-7-11-19/h5-14,20H,4,15-17H2,1-3H3,(H,25,30)/t20-/m0/s1.

What are the key properties of 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?

2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide has a molecular weight of 419.53 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide is sourced from PubChem (CID 41236700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).