2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide

C26H26ClN3O2 — CID 10837161

About 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide

2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide (PubChem CID 10837161) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide
• PubChem CID: 10837161
• Molecular Formula: C26H26ClN3O2
• Molecular Weight: 447.97 g/mol
• Exact Mass: 447.17
• IUPAC Name: 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide
• SMILES: CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c2ccccc21
• InChI: InChI=1S/C26H26ClN3O2/c1-29(2)23-12-7-17-30(24-11-6-4-9-21(23)24)26(32)18-13-15-19(16-14-18)28-25(31)20-8-3-5-10-22(20)27/h3-6,8-11,13-16,23H,7,12,17H2,1-2H3,(H,28,31)
• InChIKey: UFEYOJAXAPVSJT-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.97
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide?

The IUPAC name of 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide (CID 10837161) is 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide.

What is the SMILES notation for 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide?

The canonical SMILES for 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide is CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c2ccccc21.

What is the InChIKey of 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide?

The InChIKey is UFEYOJAXAPVSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-29(2)23-12-7-17-30(24-11-6-4-9-21(23)24)26(32)18-13-15-19(16-14-18)28-25(31)20-8-3-5-10-22(20)27/h3-6,8-11,13-16,23H,7,12,17H2,1-2H3,(H,28,31).

What are the key properties of 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide?

2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide has a molecular weight of 447.97 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide is sourced from PubChem (CID 10837161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).