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

C24H29N3O — CID 24768201

IUPAC1-[1-(4-tert-butyl-2-ethylphenyl)ethyl]-3-isoquinolin-5-ylurea
SMILESCCc1cc(C(C)(C)C)ccc1C(C)NC(=O)Nc1cccc2cnccc12
InChIInChI=1S/C24H29N3O/c1-6-17-14-19(24(3,4)5)10-11-20(17)16(2)26-23(28)27-22-9-7-8-18-15-25-13-12-21(18)22/h7-16H,6H2,1-5H3,(H2,26,27,28)
InChIKeyYOJYDASEEMOORB-UHFFFAOYSA-N
MW375.52 g/mol
LogP5.98
Rot. Bonds4

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

1-[1-(4-tert-butyl-2-ethylphenyl)ethyl]-3-isoquinolin-5-ylurea (PubChem CID 24768201) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-[1-(4-tert-butyl-2-ethylphenyl)ethyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[1-(4-tert-butyl-2-ethylphenyl)ethyl]-3-isoquinolin-5-ylurea
PubChem CID24768201
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name1-[1-(4-tert-butyl-2-ethylphenyl)ethyl]-3-isoquinolin-5-ylurea
SMILESCCc1cc(C(C)(C)C)ccc1C(C)NC(=O)Nc1cccc2cnccc12
InChIInChI=1S/C24H29N3O/c1-6-17-14-19(24(3,4)5)10-11-20(17)16(2)26-23(28)27-22-9-7-8-18-15-25-13-12-21(18)22/h7-16H,6H2,1-5H3,(H2,26,27,28)
InChIKeyYOJYDASEEMOORB-UHFFFAOYSA-N
XLogP5.98
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 55.98
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-ethylphenyl)ethyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[1-(4-tert-butyl-2-ethylphenyl)ethyl]-3-isoquinolin-5-ylurea (CID 24768201) is 1-[1-(4-tert-butyl-2-ethylphenyl)ethyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[1-(4-tert-butyl-2-ethylphenyl)ethyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[1-(4-tert-butyl-2-ethylphenyl)ethyl]-3-isoquinolin-5-ylurea is CCc1cc(C(C)(C)C)ccc1C(C)NC(=O)Nc1cccc2cnccc12.
What is the InChIKey of 1-[1-(4-tert-butyl-2-ethylphenyl)ethyl]-3-isoquinolin-5-ylurea?
The InChIKey is YOJYDASEEMOORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O/c1-6-17-14-19(24(3,4)5)10-11-20(17)16(2)26-23(28)27-22-9-7-8-18-15-25-13-12-21(18)22/h7-16H,6H2,1-5H3,(H2,26,27,28).
What are the key properties of 1-[1-(4-tert-butyl-2-ethylphenyl)ethyl]-3-isoquinolin-5-ylurea?
1-[1-(4-tert-butyl-2-ethylphenyl)ethyl]-3-isoquinolin-5-ylurea has a molecular weight of 375.52 g/mol, XLogP of 5.98, 4 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-ethylphenyl)ethyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 24768201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).