N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide

C31H33N3O3 — CID 92667007

About N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (PubChem CID 92667007) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
• PubChem CID: 92667007
• Molecular Formula: C31H33N3O3
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.25
• IUPAC Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
• SMILES: CCN1CCC[C@H]1CNC(=O)c1ccc(/C=C2/Oc3ccccc3N(Cc3cccc(C)c3)C2=O)cc1
• InChI: InChI=1S/C31H33N3O3/c1-3-33-17-7-10-26(33)20-32-30(35)25-15-13-23(14-16-25)19-29-31(36)34(21-24-9-6-8-22(2)18-24)27-11-4-5-12-28(27)37-29/h4-6,8-9,11-16,18-19,26H,3,7,10,17,20-21H2,1-2H3,(H,32,35)/b29-19+/t26-/m0/s1
• InChIKey: KXTHRFIBIWNSHG-QICHVEDASA-N
• XLogP: 5.18
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (CID 92667007) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.

What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is CCN1CCC[C@H]1CNC(=O)c1ccc(/C=C2/Oc3ccccc3N(Cc3cccc(C)c3)C2=O)cc1.

What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

The InChIKey is KXTHRFIBIWNSHG-QICHVEDASA-N. The full InChI is InChI=1S/C31H33N3O3/c1-3-33-17-7-10-26(33)20-32-30(35)25-15-13-23(14-16-25)19-29-31(36)34(21-24-9-6-8-22(2)18-24)27-11-4-5-12-28(27)37-29/h4-6,8-9,11-16,18-19,26H,3,7,10,17,20-21H2,1-2H3,(H,32,35)/b29-19+/t26-/m0/s1.

What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide has a molecular weight of 495.62 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 92667007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).