2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)benzamide

C30H36N4O3 — CID 3400242

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)benzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)benzamide (PubChem CID 3400242) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)benzamide
• PubChem CID: 3400242
• Molecular Formula: C30H36N4O3
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.28
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)benzamide
• SMILES: CCOCCCNC(=O)c1cc(NC(=O)Nc2cccc(C)c2C)ccc1N1CCc2ccccc2C1
• InChI: InChI=1S/C30H36N4O3/c1-4-37-18-8-16-31-29(35)26-19-25(32-30(36)33-27-12-7-9-21(2)22(27)3)13-14-28(26)34-17-15-23-10-5-6-11-24(23)20-34/h5-7,9-14,19H,4,8,15-18,20H2,1-3H3,(H,31,35)(H2,32,33,36)
• InChIKey: YLSAAXVJVZYRFL-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)benzamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)benzamide (CID 3400242) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)benzamide.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)benzamide?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)benzamide is CCOCCCNC(=O)c1cc(NC(=O)Nc2cccc(C)c2C)ccc1N1CCc2ccccc2C1.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)benzamide?

The InChIKey is YLSAAXVJVZYRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-4-37-18-8-16-31-29(35)26-19-25(32-30(36)33-27-12-7-9-21(2)22(27)3)13-14-28(26)34-17-15-23-10-5-6-11-24(23)20-34/h5-7,9-14,19H,4,8,15-18,20H2,1-3H3,(H,31,35)(H2,32,33,36).

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)benzamide?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)benzamide has a molecular weight of 500.64 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)benzamide is sourced from PubChem (CID 3400242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).