2-[[(1R)-1-(2-ethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol

C24H28N2O — CID 93232481

About 2-[[(1R)-1-(2-ethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol

2-[[(1R)-1-(2-ethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol (PubChem CID 93232481) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-[[(1R)-1-(2-ethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-[[(1R)-1-(2-ethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol
• PubChem CID: 93232481
• Molecular Formula: C24H28N2O
• Molecular Weight: 360.50 g/mol
• Exact Mass: 360.22
• IUPAC Name: 2-[[(1R)-1-(2-ethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol
• SMILES: CCc1ccccc1[C@@H]1c2cccn2CCCN1Cc1cc(C)ccc1O
• InChI: InChI=1S/C24H28N2O/c1-3-19-8-4-5-9-21(19)24-22-10-6-13-25(22)14-7-15-26(24)17-20-16-18(2)11-12-23(20)27/h4-6,8-13,16,24,27H,3,7,14-15,17H2,1-2H3/t24-/m1/s1
• InChIKey: BEYZOCUZNUHNCI-XMMPIXPASA-N
• XLogP: 5.06
• TPSA: 28.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.50
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(2-ethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol?

The IUPAC name of 2-[[(1R)-1-(2-ethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol (CID 93232481) is 2-[[(1R)-1-(2-ethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol.

What is the SMILES notation for 2-[[(1R)-1-(2-ethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol?

The canonical SMILES for 2-[[(1R)-1-(2-ethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol is CCc1ccccc1[C@@H]1c2cccn2CCCN1Cc1cc(C)ccc1O.

What is the InChIKey of 2-[[(1R)-1-(2-ethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol?

The InChIKey is BEYZOCUZNUHNCI-XMMPIXPASA-N. The full InChI is InChI=1S/C24H28N2O/c1-3-19-8-4-5-9-21(19)24-22-10-6-13-25(22)14-7-15-26(24)17-20-16-18(2)11-12-23(20)27/h4-6,8-13,16,24,27H,3,7,14-15,17H2,1-2H3/t24-/m1/s1.

What are the key properties of 2-[[(1R)-1-(2-ethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol?

2-[[(1R)-1-(2-ethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol has a molecular weight of 360.50 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-(2-ethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol is sourced from PubChem (CID 93232481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).