2-(4-methylanilino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide

C26H27N3O2 — CID 19608007

About 2-(4-methylanilino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide

2-(4-methylanilino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide (PubChem CID 19608007) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-(4-methylanilino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methylanilino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide
• PubChem CID: 19608007
• Molecular Formula: C26H27N3O2
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.21
• IUPAC Name: 2-(4-methylanilino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide
• SMILES: Cc1ccc(NCC(=O)Nc2ccc(C(=O)N3CCCCc4ccccc43)cc2)cc1
• InChI: InChI=1S/C26H27N3O2/c1-19-9-13-22(14-10-19)27-18-25(30)28-23-15-11-21(12-16-23)26(31)29-17-5-4-7-20-6-2-3-8-24(20)29/h2-3,6,8-16,27H,4-5,7,17-18H2,1H3,(H,28,30)
• InChIKey: GDWWUBDBQMCVNF-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-(4-methylanilino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide (CID 19608007) is 2-(4-methylanilino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide.

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

The canonical SMILES for 2-(4-methylanilino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide is Cc1ccc(NCC(=O)Nc2ccc(C(=O)N3CCCCc4ccccc43)cc2)cc1.

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

The InChIKey is GDWWUBDBQMCVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-19-9-13-22(14-10-19)27-18-25(30)28-23-15-11-21(12-16-23)26(31)29-17-5-4-7-20-6-2-3-8-24(20)29/h2-3,6,8-16,27H,4-5,7,17-18H2,1H3,(H,28,30).

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

2-(4-methylanilino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide has a molecular weight of 413.52 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylanilino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 19608007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).