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

C28H31N5O — CID 46283107

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

3-(dimethylamino)-N-[N-(2,3-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide (PubChem CID 46283107) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[N-(2,3-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: 3-(dimethylamino)-N-[N-(2,3-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
• PubChem CID: 46283107
• Molecular Formula: C28H31N5O
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.25
• IUPAC Name: 3-(dimethylamino)-N-[N-(2,3-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
• SMILES: Cc1cccc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)c2cccc(N(C)C)c2)c1C
• InChI: InChI=1S/C28H31N5O/c1-19-9-7-14-25(20(19)2)31-28(32-27(34)21-10-8-11-23(17-21)33(3)4)29-16-15-22-18-30-26-13-6-5-12-24(22)26/h5-14,17-18,30H,15-16H2,1-4H3,(H2,29,31,32,34)
• InChIKey: DAMAKIBTMJFIIO-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 72.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
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-(dimethylamino)-N-[N-(2,3-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?

The IUPAC name of 3-(dimethylamino)-N-[N-(2,3-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide (CID 46283107) is 3-(dimethylamino)-N-[N-(2,3-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide.

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

The canonical SMILES for 3-(dimethylamino)-N-[N-(2,3-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide is Cc1cccc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)c2cccc(N(C)C)c2)c1C.

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

The InChIKey is DAMAKIBTMJFIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-19-9-7-14-25(20(19)2)31-28(32-27(34)21-10-8-11-23(17-21)33(3)4)29-16-15-22-18-30-26-13-6-5-12-24(22)26/h5-14,17-18,30H,15-16H2,1-4H3,(H2,29,31,32,34).

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

3-(dimethylamino)-N-[N-(2,3-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide has a molecular weight of 453.59 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-N-[N-(2,3-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46283107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).