1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methoxyphenyl)urea

C19H23N3O2 — CID 1248570

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H23N3O2/c1-24-18-8-6-17(7-9-18)21-19(23)20-11-13-22-12-10-15-4-2-3-5-16(15)14-22/h2-9H,10-14H2,1H3,(H2,20,21,23)
InChIKeyFVXDMCLIXYBLHJ-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.88
Rot. Bonds5

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methoxyphenyl)urea

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methoxyphenyl)urea (PubChem CID 1248570) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methoxyphenyl)urea
PubChem CID1248570
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H23N3O2/c1-24-18-8-6-17(7-9-18)21-19(23)20-11-13-22-12-10-15-4-2-3-5-16(15)14-22/h2-9H,10-14H2,1H3,(H2,20,21,23)
InChIKeyFVXDMCLIXYBLHJ-UHFFFAOYSA-N
XLogP2.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methoxyphenyl)urea (CID 1248570) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NCCN2CCc3ccccc3C2)cc1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methoxyphenyl)urea?
The InChIKey is FVXDMCLIXYBLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-24-18-8-6-17(7-9-18)21-19(23)20-11-13-22-12-10-15-4-2-3-5-16(15)14-22/h2-9H,10-14H2,1H3,(H2,20,21,23).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methoxyphenyl)urea?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methoxyphenyl)urea has a molecular weight of 325.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 1248570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).