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

C19H22Cl3N3O — CID 22386905

IUPAC1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3-dimethylurea;hydrochloride
SMILESCNC(=O)N(C)c1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.Cl
InChIInChI=1S/C19H21Cl2N3O.ClH/c1-22-19(25)24(3)14-6-4-12(5-7-14)16-10-23(2)11-17-15(16)8-13(20)9-18(17)21;/h4-9,16H,10-11H2,1-3H3,(H,22,25);1H
InChIKeySMIBNUJABTWTNH-UHFFFAOYSA-N
MW414.76 g/mol
LogP4.77
Rot. Bonds2

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

1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3-dimethylurea;hydrochloride (PubChem CID 22386905) has the molecular formula C19H22Cl3N3O and a molecular weight of 414.76 g/mol. Its IUPAC name is 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3-dimethylurea;hydrochloride.

Molecular Properties

Compound Name1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3-dimethylurea;hydrochloride
PubChem CID22386905
Molecular FormulaC19H22Cl3N3O
Molecular Weight414.76 g/mol
Exact Mass413.08
IUPAC Name1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3-dimethylurea;hydrochloride
SMILESCNC(=O)N(C)c1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.Cl
InChIInChI=1S/C19H21Cl2N3O.ClH/c1-22-19(25)24(3)14-6-4-12(5-7-14)16-10-23(2)11-17-15(16)8-13(20)9-18(17)21;/h4-9,16H,10-11H2,1-3H3,(H,22,25);1H
InChIKeySMIBNUJABTWTNH-UHFFFAOYSA-N
XLogP4.77
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.76
LogP ≤ 54.77
H-Bond Donors ≤ 51
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]-1,3-dimethylurea;hydrochloride?
The IUPAC name of 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3-dimethylurea;hydrochloride (CID 22386905) is 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3-dimethylurea;hydrochloride.
What is the SMILES notation for 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3-dimethylurea;hydrochloride?
The canonical SMILES for 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3-dimethylurea;hydrochloride is CNC(=O)N(C)c1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.Cl.
What is the InChIKey of 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3-dimethylurea;hydrochloride?
The InChIKey is SMIBNUJABTWTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O.ClH/c1-22-19(25)24(3)14-6-4-12(5-7-14)16-10-23(2)11-17-15(16)8-13(20)9-18(17)21;/h4-9,16H,10-11H2,1-3H3,(H,22,25);1H.
What are the key properties of 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3-dimethylurea;hydrochloride?
1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3-dimethylurea;hydrochloride has a molecular weight of 414.76 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 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]-1,3-dimethylurea;hydrochloride is sourced from PubChem (CID 22386905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).