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

C19H21Cl2N3O2 — CID 22386823

IUPAC1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(2-hydroxyethyl)urea
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)NCCO)c2)C1
InChIInChI=1S/C19H21Cl2N3O2/c1-24-10-16(15-8-13(20)9-18(21)17(15)11-24)12-3-2-4-14(7-12)23-19(26)22-5-6-25/h2-4,7-9,16,25H,5-6,10-11H2,1H3,(H2,22,23,26)
InChIKeyAQZRISWBYMCHSD-UHFFFAOYSA-N
MW394.30 g/mol
LogP3.68
Rot. Bonds4

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

1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(2-hydroxyethyl)urea (PubChem CID 22386823) has the molecular formula C19H21Cl2N3O2 and a molecular weight of 394.30 g/mol. Its IUPAC name is 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(2-hydroxyethyl)urea
PubChem CID22386823
Molecular FormulaC19H21Cl2N3O2
Molecular Weight394.30 g/mol
Exact Mass393.10
IUPAC Name1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(2-hydroxyethyl)urea
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)NCCO)c2)C1
InChIInChI=1S/C19H21Cl2N3O2/c1-24-10-16(15-8-13(20)9-18(21)17(15)11-24)12-3-2-4-14(7-12)23-19(26)22-5-6-25/h2-4,7-9,16,25H,5-6,10-11H2,1H3,(H2,22,23,26)
InChIKeyAQZRISWBYMCHSD-UHFFFAOYSA-N
XLogP3.68
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(2-hydroxyethyl)urea (CID 22386823) is 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(2-hydroxyethyl)urea is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)NCCO)c2)C1.
What is the InChIKey of 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(2-hydroxyethyl)urea?
The InChIKey is AQZRISWBYMCHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2/c1-24-10-16(15-8-13(20)9-18(21)17(15)11-24)12-3-2-4-14(7-12)23-19(26)22-5-6-25/h2-4,7-9,16,25H,5-6,10-11H2,1H3,(H2,22,23,26).
What are the key properties of 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(2-hydroxyethyl)urea?
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(2-hydroxyethyl)urea has a molecular weight of 394.30 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 22386823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).