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

C23H27N3O — CID 24768200

IUPAC1-[1-(4-tert-butyl-2-methylphenyl)ethyl]-3-isoquinolin-5-ylurea
SMILESCc1cc(C(C)(C)C)ccc1C(C)NC(=O)Nc1cccc2cnccc12
InChIInChI=1S/C23H27N3O/c1-15-13-18(23(3,4)5)9-10-19(15)16(2)25-22(27)26-21-8-6-7-17-14-24-12-11-20(17)21/h6-14,16H,1-5H3,(H2,25,26,27)
InChIKeyFCULURVPUPQHAV-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.72
Rot. Bonds3

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

1-[1-(4-tert-butyl-2-methylphenyl)ethyl]-3-isoquinolin-5-ylurea (PubChem CID 24768200) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[1-(4-tert-butyl-2-methylphenyl)ethyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[1-(4-tert-butyl-2-methylphenyl)ethyl]-3-isoquinolin-5-ylurea
PubChem CID24768200
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name1-[1-(4-tert-butyl-2-methylphenyl)ethyl]-3-isoquinolin-5-ylurea
SMILESCc1cc(C(C)(C)C)ccc1C(C)NC(=O)Nc1cccc2cnccc12
InChIInChI=1S/C23H27N3O/c1-15-13-18(23(3,4)5)9-10-19(15)16(2)25-22(27)26-21-8-6-7-17-14-24-12-11-20(17)21/h6-14,16H,1-5H3,(H2,25,26,27)
InChIKeyFCULURVPUPQHAV-UHFFFAOYSA-N
XLogP5.72
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butyl-2-methylphenyl)ethyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[1-(4-tert-butyl-2-methylphenyl)ethyl]-3-isoquinolin-5-ylurea (CID 24768200) is 1-[1-(4-tert-butyl-2-methylphenyl)ethyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[1-(4-tert-butyl-2-methylphenyl)ethyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[1-(4-tert-butyl-2-methylphenyl)ethyl]-3-isoquinolin-5-ylurea is Cc1cc(C(C)(C)C)ccc1C(C)NC(=O)Nc1cccc2cnccc12.
What is the InChIKey of 1-[1-(4-tert-butyl-2-methylphenyl)ethyl]-3-isoquinolin-5-ylurea?
The InChIKey is FCULURVPUPQHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-15-13-18(23(3,4)5)9-10-19(15)16(2)25-22(27)26-21-8-6-7-17-14-24-12-11-20(17)21/h6-14,16H,1-5H3,(H2,25,26,27).
What are the key properties of 1-[1-(4-tert-butyl-2-methylphenyl)ethyl]-3-isoquinolin-5-ylurea?
1-[1-(4-tert-butyl-2-methylphenyl)ethyl]-3-isoquinolin-5-ylurea has a molecular weight of 361.49 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butyl-2-methylphenyl)ethyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 24768200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).