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

C19H21Cl2N3O — CID 10177662

IUPAC1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C19H21Cl2N3O/c1-3-22-19(25)23-14-6-4-12(5-7-14)16-10-24(2)11-17-15(16)8-13(20)9-18(17)21/h4-9,16H,3,10-11H2,1-2H3,(H2,22,23,25)
InChIKeyJVZKSFQFKWZPOW-UHFFFAOYSA-N
MW378.30 g/mol
LogP4.71
Rot. Bonds3

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

1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-ethylurea (PubChem CID 10177662) has the molecular formula C19H21Cl2N3O and a molecular weight of 378.30 g/mol. Its IUPAC name is 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-ethylurea
PubChem CID10177662
Molecular FormulaC19H21Cl2N3O
Molecular Weight378.30 g/mol
Exact Mass377.11
IUPAC Name1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C19H21Cl2N3O/c1-3-22-19(25)23-14-6-4-12(5-7-14)16-10-24(2)11-17-15(16)8-13(20)9-18(17)21/h4-9,16H,3,10-11H2,1-2H3,(H2,22,23,25)
InChIKeyJVZKSFQFKWZPOW-UHFFFAOYSA-N
XLogP4.71
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 54.71
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-ethylurea?
The IUPAC name of 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-ethylurea (CID 10177662) is 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-ethylurea is CCNC(=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-ethylurea?
The InChIKey is JVZKSFQFKWZPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O/c1-3-22-19(25)23-14-6-4-12(5-7-14)16-10-24(2)11-17-15(16)8-13(20)9-18(17)21/h4-9,16H,3,10-11H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-ethylurea?
1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-ethylurea has a molecular weight of 378.30 g/mol, XLogP of 4.71, 3 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-ethylurea is sourced from PubChem (CID 10177662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).