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

C20H23Cl2N3O — CID 10157311

IUPAC1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C20H23Cl2N3O/c1-3-8-23-20(26)24-15-6-4-13(5-7-15)17-11-25(2)12-18-16(17)9-14(21)10-19(18)22/h4-7,9-10,17H,3,8,11-12H2,1-2H3,(H2,23,24,26)
InChIKeyNHJXZSFGEZQCQW-UHFFFAOYSA-N
MW392.33 g/mol
LogP5.10
Rot. Bonds4

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

1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-propylurea (PubChem CID 10157311) 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]-3-propylurea.

Molecular Properties

Compound Name1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-propylurea
PubChem CID10157311
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]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C20H23Cl2N3O/c1-3-8-23-20(26)24-15-6-4-13(5-7-15)17-11-25(2)12-18-16(17)9-14(21)10-19(18)22/h4-7,9-10,17H,3,8,11-12H2,1-2H3,(H2,23,24,26)
InChIKeyNHJXZSFGEZQCQW-UHFFFAOYSA-N
XLogP5.10
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.33
LogP ≤ 55.10
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-propylurea?
The IUPAC name of 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-propylurea (CID 10157311) is 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-propylurea.
What is the SMILES notation for 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-propylurea?
The canonical SMILES for 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-propylurea is CCCNC(=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-propylurea?
The InChIKey is NHJXZSFGEZQCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O/c1-3-8-23-20(26)24-15-6-4-13(5-7-15)17-11-25(2)12-18-16(17)9-14(21)10-19(18)22/h4-7,9-10,17H,3,8,11-12H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-propylurea?
1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-propylurea has a molecular weight of 392.33 g/mol, XLogP of 5.10, 4 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-propylurea is sourced from PubChem (CID 10157311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).