3-butan-2-yl-2-(3-propoxyphenyl)-1,2-dihydroquinazolin-4-one

C21H26N2O2 — CID 54779071

IUPAC3-butan-2-yl-2-(3-propoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCCOc1cccc(C2Nc3ccccc3C(=O)N2C(C)CC)c1
InChIInChI=1S/C21H26N2O2/c1-4-13-25-17-10-8-9-16(14-17)20-22-19-12-7-6-11-18(19)21(24)23(20)15(3)5-2/h6-12,14-15,20,22H,4-5,13H2,1-3H3
InChIKeyQWLJNBAOEFOWLC-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.84
Rot. Bonds6

About 3-butan-2-yl-2-(3-propoxyphenyl)-1,2-dihydroquinazolin-4-one

3-butan-2-yl-2-(3-propoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 54779071) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-butan-2-yl-2-(3-propoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-2-(3-propoxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID54779071
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name3-butan-2-yl-2-(3-propoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCCOc1cccc(C2Nc3ccccc3C(=O)N2C(C)CC)c1
InChIInChI=1S/C21H26N2O2/c1-4-13-25-17-10-8-9-16(14-17)20-22-19-12-7-6-11-18(19)21(24)23(20)15(3)5-2/h6-12,14-15,20,22H,4-5,13H2,1-3H3
InChIKeyQWLJNBAOEFOWLC-UHFFFAOYSA-N
XLogP4.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-(3-propoxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-butan-2-yl-2-(3-propoxyphenyl)-1,2-dihydroquinazolin-4-one (CID 54779071) is 3-butan-2-yl-2-(3-propoxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-butan-2-yl-2-(3-propoxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-butan-2-yl-2-(3-propoxyphenyl)-1,2-dihydroquinazolin-4-one is CCCOc1cccc(C2Nc3ccccc3C(=O)N2C(C)CC)c1.
What is the InChIKey of 3-butan-2-yl-2-(3-propoxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is QWLJNBAOEFOWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-4-13-25-17-10-8-9-16(14-17)20-22-19-12-7-6-11-18(19)21(24)23(20)15(3)5-2/h6-12,14-15,20,22H,4-5,13H2,1-3H3.
What are the key properties of 3-butan-2-yl-2-(3-propoxyphenyl)-1,2-dihydroquinazolin-4-one?
3-butan-2-yl-2-(3-propoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 338.45 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-(3-propoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 54779071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).