N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride

C22H32Cl2N4S — CID 90665100

About N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride

N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride (PubChem CID 90665100) has the molecular formula C22H32Cl2N4S and a molecular weight of 455.50 g/mol. Its IUPAC name is N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride.

Molecular Properties

• Compound Name: N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride
• PubChem CID: 90665100
• Molecular Formula: C22H32Cl2N4S
• Molecular Weight: 455.50 g/mol
• Exact Mass: 454.17
• IUPAC Name: N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride
• SMILES: CN1CCCC1CCN1CCCCc2cc(/N=C(\N)c3cccs3)ccc21.Cl.Cl
• InChI: InChI=1S/C22H30N4S.2ClH/c1-25-12-4-7-19(25)11-14-26-13-3-2-6-17-16-18(9-10-20(17)26)24-22(23)21-8-5-15-27-21;;/h5,8-10,15-16,19H,2-4,6-7,11-14H2,1H3,(H2,23,24);2*1H
• InChIKey: GLTYEGWWGPSILR-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 44.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.50
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride?

The IUPAC name of N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride (CID 90665100) is N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride.

What is the SMILES notation for N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride?

The canonical SMILES for N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride is CN1CCCC1CCN1CCCCc2cc(/N=C(\N)c3cccs3)ccc21.Cl.Cl.

What is the InChIKey of N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride?

The InChIKey is GLTYEGWWGPSILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4S.2ClH/c1-25-12-4-7-19(25)11-14-26-13-3-2-6-17-16-18(9-10-20(17)26)24-22(23)21-8-5-15-27-21;;/h5,8-10,15-16,19H,2-4,6-7,11-14H2,1H3,(H2,23,24);2*1H.

What are the key properties of N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride?

N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride has a molecular weight of 455.50 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 90665100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).