methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate;hydrochloride

C30H40ClN3O3 — CID 67626387

About methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate;hydrochloride

methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate;hydrochloride (PubChem CID 67626387) has the molecular formula C30H40ClN3O3 and a molecular weight of 526.12 g/mol. Its IUPAC name is methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate;hydrochloride
• PubChem CID: 67626387
• Molecular Formula: C30H40ClN3O3
• Molecular Weight: 526.12 g/mol
• Exact Mass: 525.28
• IUPAC Name: methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate;hydrochloride
• SMILES: COC(=O)CCC1CN(C2CCCCC2)C(=O)N1c1ccc2c(c1)CCN(Cc1ccccc1)CC2.Cl
• InChI: InChI=1S/C30H39N3O3.ClH/c1-36-29(34)15-14-28-22-32(26-10-6-3-7-11-26)30(35)33(28)27-13-12-24-16-18-31(19-17-25(24)20-27)21-23-8-4-2-5-9-23;/h2,4-5,8-9,12-13,20,26,28H,3,6-7,10-11,14-19,21-22H2,1H3;1H
• InChIKey: OBHXRXYSUNJHJM-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.12
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate;hydrochloride?

The IUPAC name of methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate;hydrochloride (CID 67626387) is methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate;hydrochloride.

What is the SMILES notation for methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate;hydrochloride?

The canonical SMILES for methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate;hydrochloride is COC(=O)CCC1CN(C2CCCCC2)C(=O)N1c1ccc2c(c1)CCN(Cc1ccccc1)CC2.Cl.

What is the InChIKey of methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate;hydrochloride?

The InChIKey is OBHXRXYSUNJHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3.ClH/c1-36-29(34)15-14-28-22-32(26-10-6-3-7-11-26)30(35)33(28)27-13-12-24-16-18-31(19-17-25(24)20-27)21-23-8-4-2-5-9-23;/h2,4-5,8-9,12-13,20,26,28H,3,6-7,10-11,14-19,21-22H2,1H3;1H.

What are the key properties of methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate;hydrochloride?

methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate;hydrochloride has a molecular weight of 526.12 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate;hydrochloride is sourced from PubChem (CID 67626387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).