3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide

C28H29N5O2 — CID 46282892

About 3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide

3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide (PubChem CID 46282892) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: 3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
• PubChem CID: 46282892
• Molecular Formula: C28H29N5O2
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.23
• IUPAC Name: 3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
• SMILES: CC(=O)Nc1cccc(C(=O)N/C(=N\CCc2c[nH]c3ccccc23)Nc2cc(C)cc(C)c2)c1
• InChI: InChI=1S/C28H29N5O2/c1-18-13-19(2)15-24(14-18)32-28(29-12-11-22-17-30-26-10-5-4-9-25(22)26)33-27(35)21-7-6-8-23(16-21)31-20(3)34/h4-10,13-17,30H,11-12H2,1-3H3,(H,31,34)(H2,29,32,33,35)
• InChIKey: ABIYCIFCIQWKRA-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 98.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?

The IUPAC name of 3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide (CID 46282892) is 3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide.

What is the SMILES notation for 3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?

The canonical SMILES for 3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide is CC(=O)Nc1cccc(C(=O)N/C(=N\CCc2c[nH]c3ccccc23)Nc2cc(C)cc(C)c2)c1.

What is the InChIKey of 3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?

The InChIKey is ABIYCIFCIQWKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-18-13-19(2)15-24(14-18)32-28(29-12-11-22-17-30-26-10-5-4-9-25(22)26)33-27(35)21-7-6-8-23(16-21)31-20(3)34/h4-10,13-17,30H,11-12H2,1-3H3,(H,31,34)(H2,29,32,33,35).

What are the key properties of 3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?

3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide has a molecular weight of 467.57 g/mol, XLogP of 5.18, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46282892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).