2-chloro-N-[4-[7-chloro-5-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide;hydrochloride

C32H36Cl3N3O2 — CID 69144026

About 2-chloro-N-[4-[7-chloro-5-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide;hydrochloride

2-chloro-N-[4-[7-chloro-5-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide;hydrochloride (PubChem CID 69144026) has the molecular formula C32H36Cl3N3O2 and a molecular weight of 601.02 g/mol. Its IUPAC name is 2-chloro-N-[4-[7-chloro-5-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[7-chloro-5-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide;hydrochloride
• PubChem CID: 69144026
• Molecular Formula: C32H36Cl3N3O2
• Molecular Weight: 601.02 g/mol
• Exact Mass: 599.19
• IUPAC Name: 2-chloro-N-[4-[7-chloro-5-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide;hydrochloride
• SMILES: Cc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)N1CCCC(CCN2CCCCC2)c2cc(Cl)ccc21.Cl
• InChI: InChI=1S/C32H35Cl2N3O2.ClH/c1-22-20-25(35-31(38)27-9-3-4-10-29(27)34)12-13-26(22)32(39)37-18-7-8-23(15-19-36-16-5-2-6-17-36)28-21-24(33)11-14-30(28)37;/h3-4,9-14,20-21,23H,2,5-8,15-19H2,1H3,(H,35,38);1H
• InChIKey: VOXOLPOQSNEDRD-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.02
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[7-chloro-5-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide;hydrochloride?

The IUPAC name of 2-chloro-N-[4-[7-chloro-5-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide;hydrochloride (CID 69144026) is 2-chloro-N-[4-[7-chloro-5-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide;hydrochloride.

What is the SMILES notation for 2-chloro-N-[4-[7-chloro-5-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide;hydrochloride?

The canonical SMILES for 2-chloro-N-[4-[7-chloro-5-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide;hydrochloride is Cc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)N1CCCC(CCN2CCCCC2)c2cc(Cl)ccc21.Cl.

What is the InChIKey of 2-chloro-N-[4-[7-chloro-5-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide;hydrochloride?

The InChIKey is VOXOLPOQSNEDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2N3O2.ClH/c1-22-20-25(35-31(38)27-9-3-4-10-29(27)34)12-13-26(22)32(39)37-18-7-8-23(15-19-36-16-5-2-6-17-36)28-21-24(33)11-14-30(28)37;/h3-4,9-14,20-21,23H,2,5-8,15-19H2,1H3,(H,35,38);1H.

What are the key properties of 2-chloro-N-[4-[7-chloro-5-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide;hydrochloride?

2-chloro-N-[4-[7-chloro-5-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide;hydrochloride has a molecular weight of 601.02 g/mol, XLogP of 8.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[7-chloro-5-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide;hydrochloride is sourced from PubChem (CID 69144026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).