4-[6-(2-ethylhexyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenol

C22H30N2O — CID 135609674

IUPAC4-[6-(2-ethylhexyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenol
SMILESCCCCC(CC)CC1CCc2nc(-c3ccc(O)cc3)ncc2C1
InChIInChI=1S/C22H30N2O/c1-3-5-6-16(4-2)13-17-7-12-21-19(14-17)15-23-22(24-21)18-8-10-20(25)11-9-18/h8-11,15-17,25H,3-7,12-14H2,1-2H3
InChIKeyMPWJPRURFAYRHT-UHFFFAOYSA-N
MW338.50 g/mol
LogP5.56
Rot. Bonds7

About 4-[6-(2-ethylhexyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenol

4-[6-(2-ethylhexyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenol (PubChem CID 135609674) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 4-[6-(2-ethylhexyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenol.

Molecular Properties

Compound Name4-[6-(2-ethylhexyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenol
PubChem CID135609674
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name4-[6-(2-ethylhexyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenol
SMILESCCCCC(CC)CC1CCc2nc(-c3ccc(O)cc3)ncc2C1
InChIInChI=1S/C22H30N2O/c1-3-5-6-16(4-2)13-17-7-12-21-19(14-17)15-23-22(24-21)18-8-10-20(25)11-9-18/h8-11,15-17,25H,3-7,12-14H2,1-2H3
InChIKeyMPWJPRURFAYRHT-UHFFFAOYSA-N
XLogP5.56
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-ethylhexyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenol?
The IUPAC name of 4-[6-(2-ethylhexyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenol (CID 135609674) is 4-[6-(2-ethylhexyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenol.
What is the SMILES notation for 4-[6-(2-ethylhexyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenol?
The canonical SMILES for 4-[6-(2-ethylhexyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenol is CCCCC(CC)CC1CCc2nc(-c3ccc(O)cc3)ncc2C1.
What is the InChIKey of 4-[6-(2-ethylhexyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenol?
The InChIKey is MPWJPRURFAYRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O/c1-3-5-6-16(4-2)13-17-7-12-21-19(14-17)15-23-22(24-21)18-8-10-20(25)11-9-18/h8-11,15-17,25H,3-7,12-14H2,1-2H3.
What are the key properties of 4-[6-(2-ethylhexyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenol?
4-[6-(2-ethylhexyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenol has a molecular weight of 338.50 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-ethylhexyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenol is sourced from PubChem (CID 135609674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).