2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine

C33H42N2O — CID 70205995

About 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine

2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 70205995) has the molecular formula C33H42N2O and a molecular weight of 482.71 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

• Compound Name: 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine
• PubChem CID: 70205995
• Molecular Formula: C33H42N2O
• Molecular Weight: 482.71 g/mol
• Exact Mass: 482.33
• IUPAC Name: 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine
• SMILES: Cc1cccc(CN2CCC(CCOc3ccc4c(c3)CN(Cc3ccccc3C)CCC4)CC2)c1
• InChI: InChI=1S/C33H42N2O/c1-26-7-5-9-29(21-26)23-34-18-14-28(15-19-34)16-20-36-33-13-12-30-11-6-17-35(25-32(30)22-33)24-31-10-4-3-8-27(31)2/h3-5,7-10,12-13,21-22,28H,6,11,14-20,23-25H2,1-2H3
• InChIKey: QBWWKZMLCWIDET-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.71
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine?

The IUPAC name of 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine (CID 70205995) is 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine.

What is the SMILES notation for 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine?

The canonical SMILES for 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine is Cc1cccc(CN2CCC(CCOc3ccc4c(c3)CN(Cc3ccccc3C)CCC4)CC2)c1.

What is the InChIKey of 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine?

The InChIKey is QBWWKZMLCWIDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O/c1-26-7-5-9-29(21-26)23-34-18-14-28(15-19-34)16-20-36-33-13-12-30-11-6-17-35(25-32(30)22-33)24-31-10-4-3-8-27(31)2/h3-5,7-10,12-13,21-22,28H,6,11,14-20,23-25H2,1-2H3.

What are the key properties of 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine?

2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 482.71 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 70205995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).