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

C20H23Cl2N3O — CID 22386870

IUPAC1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3,3-trimethylurea
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(N(C)C(=O)N(C)C)cc2)C1
InChIInChI=1S/C20H23Cl2N3O/c1-23(2)20(26)25(4)15-7-5-13(6-8-15)17-11-24(3)12-18-16(17)9-14(21)10-19(18)22/h5-10,17H,11-12H2,1-4H3
InChIKeyKKEQSXPFIZZLLN-UHFFFAOYSA-N
MW392.33 g/mol
LogP4.69
Rot. Bonds2

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

1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3,3-trimethylurea (PubChem CID 22386870) has the molecular formula C20H23Cl2N3O and a molecular weight of 392.33 g/mol. Its IUPAC name is 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3,3-trimethylurea
PubChem CID22386870
Molecular FormulaC20H23Cl2N3O
Molecular Weight392.33 g/mol
Exact Mass391.12
IUPAC Name1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3,3-trimethylurea
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(N(C)C(=O)N(C)C)cc2)C1
InChIInChI=1S/C20H23Cl2N3O/c1-23(2)20(26)25(4)15-7-5-13(6-8-15)17-11-24(3)12-18-16(17)9-14(21)10-19(18)22/h5-10,17H,11-12H2,1-4H3
InChIKeyKKEQSXPFIZZLLN-UHFFFAOYSA-N
XLogP4.69
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 54.69
H-Bond Donors ≤ 50
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]-1,3,3-trimethylurea?
The IUPAC name of 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3,3-trimethylurea (CID 22386870) is 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3,3-trimethylurea is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(N(C)C(=O)N(C)C)cc2)C1.
What is the InChIKey of 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3,3-trimethylurea?
The InChIKey is KKEQSXPFIZZLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O/c1-23(2)20(26)25(4)15-7-5-13(6-8-15)17-11-24(3)12-18-16(17)9-14(21)10-19(18)22/h5-10,17H,11-12H2,1-4H3.
What are the key properties of 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3,3-trimethylurea?
1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3,3-trimethylurea has a molecular weight of 392.33 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 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]-1,3,3-trimethylurea is sourced from PubChem (CID 22386870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).