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

C18H19Cl2N3O — CID 22386900

IUPAC1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C18H19Cl2N3O/c1-21-18(24)22-13-5-3-11(4-6-13)15-9-23(2)10-16-14(15)7-12(19)8-17(16)20/h3-8,15H,9-10H2,1-2H3,(H2,21,22,24)
InChIKeyPLIDHZDTMLRUOJ-UHFFFAOYSA-N
MW364.28 g/mol
LogP4.32
Rot. Bonds2

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

1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylurea (PubChem CID 22386900) has the molecular formula C18H19Cl2N3O and a molecular weight of 364.28 g/mol. Its IUPAC name is 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylurea
PubChem CID22386900
Molecular FormulaC18H19Cl2N3O
Molecular Weight364.28 g/mol
Exact Mass363.09
IUPAC Name1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C18H19Cl2N3O/c1-21-18(24)22-13-5-3-11(4-6-13)15-9-23(2)10-16-14(15)7-12(19)8-17(16)20/h3-8,15H,9-10H2,1-2H3,(H2,21,22,24)
InChIKeyPLIDHZDTMLRUOJ-UHFFFAOYSA-N
XLogP4.32
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylurea?
The IUPAC name of 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylurea (CID 22386900) is 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylurea?
The canonical SMILES for 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylurea is CNC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.
What is the InChIKey of 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylurea?
The InChIKey is PLIDHZDTMLRUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O/c1-21-18(24)22-13-5-3-11(4-6-13)15-9-23(2)10-16-14(15)7-12(19)8-17(16)20/h3-8,15H,9-10H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylurea?
1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylurea has a molecular weight of 364.28 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylurea is sourced from PubChem (CID 22386900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).