N-(2-cyanoethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-phenylacetamide

C32H37N3O5 — CID 10302516

About N-(2-cyanoethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-phenylacetamide

N-(2-cyanoethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-phenylacetamide (PubChem CID 10302516) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-phenylacetamide
• PubChem CID: 10302516
• Molecular Formula: C32H37N3O5
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.27
• IUPAC Name: N-(2-cyanoethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-phenylacetamide
• SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CCCN2C(C(=O)NCCC#N)c2ccccc2)cc1OC
• InChI: InChI=1S/C32H37N3O5/c1-37-27-14-13-22(19-28(27)38-2)18-26-25-21-30(40-4)29(39-3)20-24(25)12-8-17-35(26)31(23-10-6-5-7-11-23)32(36)34-16-9-15-33/h5-7,10-11,13-14,19-21,26,31H,8-9,12,16-18H2,1-4H3,(H,34,36)
• InChIKey: KAPJZIZYQXSZOG-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 93.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-phenylacetamide?

The IUPAC name of N-(2-cyanoethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-phenylacetamide (CID 10302516) is N-(2-cyanoethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-phenylacetamide.

What is the SMILES notation for N-(2-cyanoethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-phenylacetamide?

The canonical SMILES for N-(2-cyanoethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-phenylacetamide is COc1ccc(CC2c3cc(OC)c(OC)cc3CCCN2C(C(=O)NCCC#N)c2ccccc2)cc1OC.

What is the InChIKey of N-(2-cyanoethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-phenylacetamide?

The InChIKey is KAPJZIZYQXSZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-37-27-14-13-22(19-28(27)38-2)18-26-25-21-30(40-4)29(39-3)20-24(25)12-8-17-35(26)31(23-10-6-5-7-11-23)32(36)34-16-9-15-33/h5-7,10-11,13-14,19-21,26,31H,8-9,12,16-18H2,1-4H3,(H,34,36).

What are the key properties of N-(2-cyanoethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-phenylacetamide?

N-(2-cyanoethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-phenylacetamide has a molecular weight of 543.66 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-phenylacetamide is sourced from PubChem (CID 10302516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).