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

C35H45Cl3N4O2 — CID 18620752

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

1-[3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea;dihydrochloride (PubChem CID 18620752) has the molecular formula C35H45Cl3N4O2 and a molecular weight of 660.13 g/mol. Its IUPAC name is 1-[3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea;dihydrochloride.

Molecular Properties

• Compound Name: 1-[3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea;dihydrochloride
• PubChem CID: 18620752
• Molecular Formula: C35H45Cl3N4O2
• Molecular Weight: 660.13 g/mol
• Exact Mass: 658.26
• IUPAC Name: 1-[3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea;dihydrochloride
• SMILES: CNC(=O)Nc1cccc(CN2CCc3ccc(C(=O)CCCC4CCN(Cc5ccccc5Cl)CC4)cc3CC2)c1.Cl.Cl
• InChI: InChI=1S/C35H43ClN4O2.2ClH/c1-37-35(42)38-32-9-4-7-27(22-32)24-39-20-16-28-12-13-30(23-29(28)17-21-39)34(41)11-5-6-26-14-18-40(19-15-26)25-31-8-2-3-10-33(31)36;;/h2-4,7-10,12-13,22-23,26H,5-6,11,14-21,24-25H2,1H3,(H2,37,38,42);2*1H
• InChIKey: FTLWGDJEUCVZQI-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.13
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea;dihydrochloride (CID 18620752) is 1-[3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea;dihydrochloride.

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

The canonical SMILES for 1-[3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea;dihydrochloride is CNC(=O)Nc1cccc(CN2CCc3ccc(C(=O)CCCC4CCN(Cc5ccccc5Cl)CC4)cc3CC2)c1.Cl.Cl.

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

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

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

1-[3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea;dihydrochloride has a molecular weight of 660.13 g/mol, XLogP of 7.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea;dihydrochloride is sourced from PubChem (CID 18620752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).