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

C21H25Cl2N3O — CID 22386884

IUPAC3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C21H25Cl2N3O/c1-4-26(5-2)21(27)24-16-8-6-14(7-9-16)18-12-25(3)13-19-17(18)10-15(22)11-20(19)23/h6-11,18H,4-5,12-13H2,1-3H3,(H,24,27)
InChIKeyGEIJIORDDUTTNH-UHFFFAOYSA-N
MW406.36 g/mol
LogP5.44
Rot. Bonds4

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

3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-diethylurea (PubChem CID 22386884) has the molecular formula C21H25Cl2N3O and a molecular weight of 406.36 g/mol. Its IUPAC name is 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-diethylurea
PubChem CID22386884
Molecular FormulaC21H25Cl2N3O
Molecular Weight406.36 g/mol
Exact Mass405.14
IUPAC Name3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C21H25Cl2N3O/c1-4-26(5-2)21(27)24-16-8-6-14(7-9-16)18-12-25(3)13-19-17(18)10-15(22)11-20(19)23/h6-11,18H,4-5,12-13H2,1-3H3,(H,24,27)
InChIKeyGEIJIORDDUTTNH-UHFFFAOYSA-N
XLogP5.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.36
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-diethylurea?
The IUPAC name of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-diethylurea (CID 22386884) is 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-diethylurea.
What is the SMILES notation for 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-diethylurea?
The canonical SMILES for 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-diethylurea is CCN(CC)C(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.
What is the InChIKey of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-diethylurea?
The InChIKey is GEIJIORDDUTTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O/c1-4-26(5-2)21(27)24-16-8-6-14(7-9-16)18-12-25(3)13-19-17(18)10-15(22)11-20(19)23/h6-11,18H,4-5,12-13H2,1-3H3,(H,24,27).
What are the key properties of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-diethylurea?
3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-diethylurea has a molecular weight of 406.36 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-diethylurea is sourced from PubChem (CID 22386884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).