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

C19H23N3O2 — CID 146084426

IUPAC1-[1-(3-hydroxyphenyl)ethyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)urea
SMILESCC(NC(=O)NC1CN(C)Cc2ccccc21)c1cccc(O)c1
InChIInChI=1S/C19H23N3O2/c1-13(14-7-5-8-16(23)10-14)20-19(24)21-18-12-22(2)11-15-6-3-4-9-17(15)18/h3-10,13,18,23H,11-12H2,1-2H3,(H2,20,21,24)
InChIKeySPHBXTIRDBNSMA-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.94
Rot. Bonds3

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

1-[1-(3-hydroxyphenyl)ethyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)urea (PubChem CID 146084426) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[1-(3-hydroxyphenyl)ethyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)urea.

Molecular Properties

Compound Name1-[1-(3-hydroxyphenyl)ethyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)urea
PubChem CID146084426
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-[1-(3-hydroxyphenyl)ethyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)urea
SMILESCC(NC(=O)NC1CN(C)Cc2ccccc21)c1cccc(O)c1
InChIInChI=1S/C19H23N3O2/c1-13(14-7-5-8-16(23)10-14)20-19(24)21-18-12-22(2)11-15-6-3-4-9-17(15)18/h3-10,13,18,23H,11-12H2,1-2H3,(H2,20,21,24)
InChIKeySPHBXTIRDBNSMA-UHFFFAOYSA-N
XLogP2.94
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-hydroxyphenyl)ethyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)urea?
The IUPAC name of 1-[1-(3-hydroxyphenyl)ethyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)urea (CID 146084426) is 1-[1-(3-hydroxyphenyl)ethyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)urea.
What is the SMILES notation for 1-[1-(3-hydroxyphenyl)ethyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)urea?
The canonical SMILES for 1-[1-(3-hydroxyphenyl)ethyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)urea is CC(NC(=O)NC1CN(C)Cc2ccccc21)c1cccc(O)c1.
What is the InChIKey of 1-[1-(3-hydroxyphenyl)ethyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)urea?
The InChIKey is SPHBXTIRDBNSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-13(14-7-5-8-16(23)10-14)20-19(24)21-18-12-22(2)11-15-6-3-4-9-17(15)18/h3-10,13,18,23H,11-12H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-[1-(3-hydroxyphenyl)ethyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)urea?
1-[1-(3-hydroxyphenyl)ethyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)urea has a molecular weight of 325.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-hydroxyphenyl)ethyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)urea is sourced from PubChem (CID 146084426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).