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

C28H30ClN3O3 — CID 4042733

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

5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)benzamide (PubChem CID 4042733) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is 5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)benzamide.

Molecular Properties

• Compound Name: 5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)benzamide
• PubChem CID: 4042733
• Molecular Formula: C28H30ClN3O3
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.20
• IUPAC Name: 5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)benzamide
• SMILES: CCOCCCNC(=O)c1cc(NC(=O)c2ccccc2Cl)ccc1N1CCc2ccccc2C1
• InChI: InChI=1S/C28H30ClN3O3/c1-2-35-17-7-15-30-27(33)24-18-22(31-28(34)23-10-5-6-11-25(23)29)12-13-26(24)32-16-14-20-8-3-4-9-21(20)19-32/h3-6,8-13,18H,2,7,14-17,19H2,1H3,(H,30,33)(H,31,34)
• InChIKey: OHTZMVPKPLBFNA-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
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 5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)benzamide?

The IUPAC name of 5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)benzamide (CID 4042733) is 5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)benzamide.

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

The canonical SMILES for 5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)benzamide is CCOCCCNC(=O)c1cc(NC(=O)c2ccccc2Cl)ccc1N1CCc2ccccc2C1.

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

The InChIKey is OHTZMVPKPLBFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-2-35-17-7-15-30-27(33)24-18-22(31-28(34)23-10-5-6-11-25(23)29)12-13-26(24)32-16-14-20-8-3-4-9-21(20)19-32/h3-6,8-13,18H,2,7,14-17,19H2,1H3,(H,30,33)(H,31,34).

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

5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)benzamide has a molecular weight of 492.02 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)benzamide is sourced from PubChem (CID 4042733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).