1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea

C21H26Cl2N4O — CID 22386835

About 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea

1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea (PubChem CID 22386835) has the molecular formula C21H26Cl2N4O and a molecular weight of 421.37 g/mol. Its IUPAC name is 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea.

Molecular Properties

• Compound Name: 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea
• PubChem CID: 22386835
• Molecular Formula: C21H26Cl2N4O
• Molecular Weight: 421.37 g/mol
• Exact Mass: 420.15
• IUPAC Name: 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea
• SMILES: CN(C)CCNC(=O)Nc1ccccc1C1CN(C)Cc2c(Cl)cc(Cl)cc21
• InChI: InChI=1S/C21H26Cl2N4O/c1-26(2)9-8-24-21(28)25-20-7-5-4-6-15(20)17-12-27(3)13-18-16(17)10-14(22)11-19(18)23/h4-7,10-11,17H,8-9,12-13H2,1-3H3,(H2,24,25,28)
• InChIKey: IBDGEWUCPZGMJX-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.37
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea?

The IUPAC name of 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea (CID 22386835) is 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea.

What is the SMILES notation for 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea?

The canonical SMILES for 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea is CN(C)CCNC(=O)Nc1ccccc1C1CN(C)Cc2c(Cl)cc(Cl)cc21.

What is the InChIKey of 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea?

The InChIKey is IBDGEWUCPZGMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O/c1-26(2)9-8-24-21(28)25-20-7-5-4-6-15(20)17-12-27(3)13-18-16(17)10-14(22)11-19(18)23/h4-7,10-11,17H,8-9,12-13H2,1-3H3,(H2,24,25,28).

What are the key properties of 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea?

1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea has a molecular weight of 421.37 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 22386835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).