N,N-bis[2-(diethylamino)ethyl]-2-[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide

C33H52N4O4S — CID 67455685

About N,N-bis[2-(diethylamino)ethyl]-2-[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide

N,N-bis[2-(diethylamino)ethyl]-2-[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide (PubChem CID 67455685) has the molecular formula C33H52N4O4S and a molecular weight of 600.87 g/mol. Its IUPAC name is N,N-bis[2-(diethylamino)ethyl]-2-[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide.

Molecular Properties

• Compound Name: N,N-bis[2-(diethylamino)ethyl]-2-[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide
• PubChem CID: 67455685
• Molecular Formula: C33H52N4O4S
• Molecular Weight: 600.87 g/mol
• Exact Mass: 600.37
• IUPAC Name: N,N-bis[2-(diethylamino)ethyl]-2-[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide
• SMILES: CCN(CC)CCN(CCN(CC)CC)C(=O)COCC1Cc2ccccc2CN1S(=O)(=O)c1c(C)cc(C)cc1C
• InChI: InChI=1S/C33H52N4O4S/c1-8-34(9-2)16-18-36(19-17-35(10-3)11-4)32(38)25-41-24-31-22-29-14-12-13-15-30(29)23-37(31)42(39,40)33-27(6)20-26(5)21-28(33)7/h12-15,20-21,31H,8-11,16-19,22-25H2,1-7H3
• InChIKey: VWBXLASQABDPFO-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 73.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.87
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,N-bis[2-(diethylamino)ethyl]-2-[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide?

The IUPAC name of N,N-bis[2-(diethylamino)ethyl]-2-[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide (CID 67455685) is N,N-bis[2-(diethylamino)ethyl]-2-[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide.

What is the SMILES notation for N,N-bis[2-(diethylamino)ethyl]-2-[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide?

The canonical SMILES for N,N-bis[2-(diethylamino)ethyl]-2-[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide is CCN(CC)CCN(CCN(CC)CC)C(=O)COCC1Cc2ccccc2CN1S(=O)(=O)c1c(C)cc(C)cc1C.

What is the InChIKey of N,N-bis[2-(diethylamino)ethyl]-2-[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide?

The InChIKey is VWBXLASQABDPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N4O4S/c1-8-34(9-2)16-18-36(19-17-35(10-3)11-4)32(38)25-41-24-31-22-29-14-12-13-15-30(29)23-37(31)42(39,40)33-27(6)20-26(5)21-28(33)7/h12-15,20-21,31H,8-11,16-19,22-25H2,1-7H3.

What are the key properties of N,N-bis[2-(diethylamino)ethyl]-2-[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide?

N,N-bis[2-(diethylamino)ethyl]-2-[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide has a molecular weight of 600.87 g/mol, XLogP of 4.26, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[2-(diethylamino)ethyl]-2-[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide is sourced from PubChem (CID 67455685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).