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

C23H34ClN3O3 — CID 18943734

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

3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride (PubChem CID 18943734) has the molecular formula C23H34ClN3O3 and a molecular weight of 436.00 g/mol. Its IUPAC name is 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride
• PubChem CID: 18943734
• Molecular Formula: C23H34ClN3O3
• Molecular Weight: 436.00 g/mol
• Exact Mass: 435.23
• IUPAC Name: 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride
• SMILES: CN1CCc2ccc(N3CCN(C4CCC(CCC(=O)O)CC4)C3=O)cc2CC1.Cl
• InChI: InChI=1S/C23H33N3O3.ClH/c1-24-12-10-18-5-8-21(16-19(18)11-13-24)26-15-14-25(23(26)29)20-6-2-17(3-7-20)4-9-22(27)28;/h5,8,16-17,20H,2-4,6-7,9-15H2,1H3,(H,27,28);1H
• InChIKey: IQYVMGBDJCHSOH-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.00
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride (CID 18943734) is 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride.

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

The canonical SMILES for 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride is CN1CCc2ccc(N3CCN(C4CCC(CCC(=O)O)CC4)C3=O)cc2CC1.Cl.

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

The InChIKey is IQYVMGBDJCHSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3.ClH/c1-24-12-10-18-5-8-21(16-19(18)11-13-24)26-15-14-25(23(26)29)20-6-2-17(3-7-20)4-9-22(27)28;/h5,8,16-17,20H,2-4,6-7,9-15H2,1H3,(H,27,28);1H.

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

3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride has a molecular weight of 436.00 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride is sourced from PubChem (CID 18943734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).