N-[3-chloro-4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-methylphenyl)acetamide

C27H27Cl2N3O2 — CID 18917361

About N-[3-chloro-4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-methylphenyl)acetamide

N-[3-chloro-4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-methylphenyl)acetamide (PubChem CID 18917361) has the molecular formula C27H27Cl2N3O2 and a molecular weight of 496.44 g/mol. Its IUPAC name is N-[3-chloro-4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-methylphenyl)acetamide
• PubChem CID: 18917361
• Molecular Formula: C27H27Cl2N3O2
• Molecular Weight: 496.44 g/mol
• Exact Mass: 495.15
• IUPAC Name: N-[3-chloro-4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-methylphenyl)acetamide
• SMILES: CNC1CCCN(C(=O)c2ccc(NC(=O)Cc3ccccc3C)cc2Cl)c2ccc(Cl)cc21
• InChI: InChI=1S/C27H27Cl2N3O2/c1-17-6-3-4-7-18(17)14-26(33)31-20-10-11-21(23(29)16-20)27(34)32-13-5-8-24(30-2)22-15-19(28)9-12-25(22)32/h3-4,6-7,9-12,15-16,24,30H,5,8,13-14H2,1-2H3,(H,31,33)
• InChIKey: LSIJBTPNRMPNEK-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.44
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-methylphenyl)acetamide?

The IUPAC name of N-[3-chloro-4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-methylphenyl)acetamide (CID 18917361) is N-[3-chloro-4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-methylphenyl)acetamide.

What is the SMILES notation for N-[3-chloro-4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-methylphenyl)acetamide?

The canonical SMILES for N-[3-chloro-4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-methylphenyl)acetamide is CNC1CCCN(C(=O)c2ccc(NC(=O)Cc3ccccc3C)cc2Cl)c2ccc(Cl)cc21.

What is the InChIKey of N-[3-chloro-4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-methylphenyl)acetamide?

The InChIKey is LSIJBTPNRMPNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2/c1-17-6-3-4-7-18(17)14-26(33)31-20-10-11-21(23(29)16-20)27(34)32-13-5-8-24(30-2)22-15-19(28)9-12-25(22)32/h3-4,6-7,9-12,15-16,24,30H,5,8,13-14H2,1-2H3,(H,31,33).

What are the key properties of N-[3-chloro-4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-methylphenyl)acetamide?

N-[3-chloro-4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-methylphenyl)acetamide has a molecular weight of 496.44 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 18917361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).