1-[2-(4-tert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea

C22H25N3O — CID 11739513

IUPAC1-[2-(4-tert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea
SMILESCC(C)(C)c1ccc(CCNC(=O)Nc2cccc3cnccc23)cc1
InChIInChI=1S/C22H25N3O/c1-22(2,3)18-9-7-16(8-10-18)11-14-24-21(26)25-20-6-4-5-17-15-23-13-12-19(17)20/h4-10,12-13,15H,11,14H2,1-3H3,(H2,24,25,26)
InChIKeyZTEQQXUKAPWZKO-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.90
Rot. Bonds4

About 1-[2-(4-tert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea

1-[2-(4-tert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea (PubChem CID 11739513) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea
PubChem CID11739513
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name1-[2-(4-tert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea
SMILESCC(C)(C)c1ccc(CCNC(=O)Nc2cccc3cnccc23)cc1
InChIInChI=1S/C22H25N3O/c1-22(2,3)18-9-7-16(8-10-18)11-14-24-21(26)25-20-6-4-5-17-15-23-13-12-19(17)20/h4-10,12-13,15H,11,14H2,1-3H3,(H2,24,25,26)
InChIKeyZTEQQXUKAPWZKO-UHFFFAOYSA-N
XLogP4.90
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea (CID 11739513) is 1-[2-(4-tert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea is CC(C)(C)c1ccc(CCNC(=O)Nc2cccc3cnccc23)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea?
The InChIKey is ZTEQQXUKAPWZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-22(2,3)18-9-7-16(8-10-18)11-14-24-21(26)25-20-6-4-5-17-15-23-13-12-19(17)20/h4-10,12-13,15H,11,14H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[2-(4-tert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea?
1-[2-(4-tert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea has a molecular weight of 347.46 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 11739513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).