N-[3-chloro-4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide

C28H29Cl2N3O3 — CID 70063154

About N-[3-chloro-4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide

N-[3-chloro-4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide (PubChem CID 70063154) has the molecular formula C28H29Cl2N3O3 and a molecular weight of 526.46 g/mol. Its IUPAC name is N-[3-chloro-4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide
• PubChem CID: 70063154
• Molecular Formula: C28H29Cl2N3O3
• Molecular Weight: 526.46 g/mol
• Exact Mass: 525.16
• IUPAC Name: N-[3-chloro-4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide
• SMILES: CN(C)CCOc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3cc(Cl)ccc32)c(Cl)c1
• InChI: InChI=1S/C28H29Cl2N3O3/c1-32(2)15-16-36-26-9-4-3-8-23(26)27(34)31-21-11-12-22(24(30)18-21)28(35)33-14-6-5-7-19-17-20(29)10-13-25(19)33/h3-4,8-13,17-18H,5-7,14-16H2,1-2H3,(H,31,34)
• InChIKey: GERGRANSGHIAST-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide (CID 70063154) is N-[3-chloro-4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide.

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

The canonical SMILES for N-[3-chloro-4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide is CN(C)CCOc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3cc(Cl)ccc32)c(Cl)c1.

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

The InChIKey is GERGRANSGHIAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O3/c1-32(2)15-16-36-26-9-4-3-8-23(26)27(34)31-21-11-12-22(24(30)18-21)28(35)33-14-6-5-7-19-17-20(29)10-13-25(19)33/h3-4,8-13,17-18H,5-7,14-16H2,1-2H3,(H,31,34).

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

N-[3-chloro-4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide has a molecular weight of 526.46 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide is sourced from PubChem (CID 70063154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).