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

C31H46N4O2 — CID 3907627

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

N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(nonanoylamino)benzamide (PubChem CID 3907627) has the molecular formula C31H46N4O2 and a molecular weight of 506.74 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(nonanoylamino)benzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(nonanoylamino)benzamide
• PubChem CID: 3907627
• Molecular Formula: C31H46N4O2
• Molecular Weight: 506.74 g/mol
• Exact Mass: 506.36
• IUPAC Name: N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(nonanoylamino)benzamide
• SMILES: CCCCCCCCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCN(CC)CC)c1
• InChI: InChI=1S/C31H46N4O2/c1-4-7-8-9-10-11-16-30(36)33-27-17-18-29(35-21-19-25-14-12-13-15-26(25)24-35)28(23-27)31(37)32-20-22-34(5-2)6-3/h12-15,17-18,23H,4-11,16,19-22,24H2,1-3H3,(H,32,37)(H,33,36)
• InChIKey: OKQGEUZLRGTRDI-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.74
LogP ≤ 5	6.01
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 N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(nonanoylamino)benzamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(nonanoylamino)benzamide (CID 3907627) is N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(nonanoylamino)benzamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(nonanoylamino)benzamide is CCCCCCCCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCN(CC)CC)c1.

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

The InChIKey is OKQGEUZLRGTRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O2/c1-4-7-8-9-10-11-16-30(36)33-27-17-18-29(35-21-19-25-14-12-13-15-26(25)24-35)28(23-27)31(37)32-20-22-34(5-2)6-3/h12-15,17-18,23H,4-11,16,19-22,24H2,1-3H3,(H,32,37)(H,33,36).

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

N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(nonanoylamino)benzamide has a molecular weight of 506.74 g/mol, XLogP of 6.01, 15 rotatable bonds, 2 hydrogen bond donors, and 4 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-(nonanoylamino)benzamide is sourced from PubChem (CID 3907627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).