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

C19H21Cl2N3O — CID 22386857

IUPAC3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-dimethylurea
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2NC(=O)N(C)C)C1
InChIInChI=1S/C19H21Cl2N3O/c1-23(2)19(25)22-18-7-5-4-6-13(18)15-10-24(3)11-16-14(15)8-12(20)9-17(16)21/h4-9,15H,10-11H2,1-3H3,(H,22,25)
InChIKeyQNFJHNLZFYNSEW-UHFFFAOYSA-N
MW378.30 g/mol
LogP4.66
Rot. Bonds2

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

3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-dimethylurea (PubChem CID 22386857) has the molecular formula C19H21Cl2N3O and a molecular weight of 378.30 g/mol. Its IUPAC name is 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-dimethylurea
PubChem CID22386857
Molecular FormulaC19H21Cl2N3O
Molecular Weight378.30 g/mol
Exact Mass377.11
IUPAC Name3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-dimethylurea
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2NC(=O)N(C)C)C1
InChIInChI=1S/C19H21Cl2N3O/c1-23(2)19(25)22-18-7-5-4-6-13(18)15-10-24(3)11-16-14(15)8-12(20)9-17(16)21/h4-9,15H,10-11H2,1-3H3,(H,22,25)
InChIKeyQNFJHNLZFYNSEW-UHFFFAOYSA-N
XLogP4.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-dimethylurea (CID 22386857) is 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-dimethylurea is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2NC(=O)N(C)C)C1.
What is the InChIKey of 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-dimethylurea?
The InChIKey is QNFJHNLZFYNSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O/c1-23(2)19(25)22-18-7-5-4-6-13(18)15-10-24(3)11-16-14(15)8-12(20)9-17(16)21/h4-9,15H,10-11H2,1-3H3,(H,22,25).
What are the key properties of 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-dimethylurea?
3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-dimethylurea has a molecular weight of 378.30 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-dimethylurea is sourced from PubChem (CID 22386857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).