1-[2-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea

C35H43ClN4O2 — CID 22980098

About 1-[2-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea

1-[2-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea (PubChem CID 22980098) has the molecular formula C35H43ClN4O2 and a molecular weight of 587.21 g/mol. Its IUPAC name is 1-[2-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[2-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea
• PubChem CID: 22980098
• Molecular Formula: C35H43ClN4O2
• Molecular Weight: 587.21 g/mol
• Exact Mass: 586.31
• IUPAC Name: 1-[2-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea
• SMILES: CNC(=O)Nc1ccccc1CN1CCc2ccc(C(=O)CCCC3CCN(Cc4ccccc4Cl)CC3)cc2CC1
• InChI: InChI=1S/C35H43ClN4O2/c1-37-35(42)38-33-11-5-3-9-31(33)25-40-21-17-27-13-14-29(23-28(27)18-22-40)34(41)12-6-7-26-15-19-39(20-16-26)24-30-8-2-4-10-32(30)36/h2-5,8-11,13-14,23,26H,6-7,12,15-22,24-25H2,1H3,(H2,37,38,42)
• InChIKey: BIWIWMDGJWFENS-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.21
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea?

The IUPAC name of 1-[2-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea (CID 22980098) is 1-[2-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea.

What is the SMILES notation for 1-[2-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea?

The canonical SMILES for 1-[2-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea is CNC(=O)Nc1ccccc1CN1CCc2ccc(C(=O)CCCC3CCN(Cc4ccccc4Cl)CC3)cc2CC1.

What is the InChIKey of 1-[2-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea?

The InChIKey is BIWIWMDGJWFENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN4O2/c1-37-35(42)38-33-11-5-3-9-31(33)25-40-21-17-27-13-14-29(23-28(27)18-22-40)34(41)12-6-7-26-15-19-39(20-16-26)24-30-8-2-4-10-32(30)36/h2-5,8-11,13-14,23,26H,6-7,12,15-22,24-25H2,1H3,(H2,37,38,42).

What are the key properties of 1-[2-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea?

1-[2-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea has a molecular weight of 587.21 g/mol, XLogP of 6.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea is sourced from PubChem (CID 22980098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).