N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-nitrobenzoyl)amino]benzamide

C29H33N5O4 — CID 4286562

About N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-nitrobenzoyl)amino]benzamide

N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-nitrobenzoyl)amino]benzamide (PubChem CID 4286562) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-nitrobenzoyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-nitrobenzoyl)amino]benzamide
• PubChem CID: 4286562
• Molecular Formula: C29H33N5O4
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.25
• IUPAC Name: N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-nitrobenzoyl)amino]benzamide
• SMILES: CCN(CC)CCNC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1N1CCc2ccccc2C1
• InChI: InChI=1S/C29H33N5O4/c1-3-32(4-2)18-16-30-29(36)26-19-24(31-28(35)22-9-12-25(13-10-22)34(37)38)11-14-27(26)33-17-15-21-7-5-6-8-23(21)20-33/h5-14,19H,3-4,15-18,20H2,1-2H3,(H,30,36)(H,31,35)
• InChIKey: BQSQUAMIEHEJGJ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 107.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-nitrobenzoyl)amino]benzamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-nitrobenzoyl)amino]benzamide (CID 4286562) is N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-nitrobenzoyl)amino]benzamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-nitrobenzoyl)amino]benzamide is CCN(CC)CCNC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1N1CCc2ccccc2C1.

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

The InChIKey is BQSQUAMIEHEJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-3-32(4-2)18-16-30-29(36)26-19-24(31-28(35)22-9-12-25(13-10-22)34(37)38)11-14-27(26)33-17-15-21-7-5-6-8-23(21)20-33/h5-14,19H,3-4,15-18,20H2,1-2H3,(H,30,36)(H,31,35).

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

N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-nitrobenzoyl)amino]benzamide has a molecular weight of 515.61 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-nitrobenzoyl)amino]benzamide is sourced from PubChem (CID 4286562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).