1-benzyl-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one

C23H30N2O — CID 126962547

IUPAC1-benzyl-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one
SMILESCC(C)CC1(CC(C)C)NC(=O)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C23H30N2O/c1-17(2)14-23(15-18(3)4)24-22(26)20-12-8-9-13-21(20)25(23)16-19-10-6-5-7-11-19/h5-13,17-18H,14-16H2,1-4H3,(H,24,26)
InChIKeyAQKIDJVVDJFWLH-UHFFFAOYSA-N
MW350.51 g/mol
LogP5.23
Rot. Bonds6

About 1-benzyl-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one

1-benzyl-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one (PubChem CID 126962547) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-benzyl-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name1-benzyl-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one
PubChem CID126962547
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name1-benzyl-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one
SMILESCC(C)CC1(CC(C)C)NC(=O)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C23H30N2O/c1-17(2)14-23(15-18(3)4)24-22(26)20-12-8-9-13-21(20)25(23)16-19-10-6-5-7-11-19/h5-13,17-18H,14-16H2,1-4H3,(H,24,26)
InChIKeyAQKIDJVVDJFWLH-UHFFFAOYSA-N
XLogP5.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one?
The IUPAC name of 1-benzyl-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one (CID 126962547) is 1-benzyl-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one.
What is the SMILES notation for 1-benzyl-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one?
The canonical SMILES for 1-benzyl-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one is CC(C)CC1(CC(C)C)NC(=O)c2ccccc2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one?
The InChIKey is AQKIDJVVDJFWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O/c1-17(2)14-23(15-18(3)4)24-22(26)20-12-8-9-13-21(20)25(23)16-19-10-6-5-7-11-19/h5-13,17-18H,14-16H2,1-4H3,(H,24,26).
What are the key properties of 1-benzyl-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one?
1-benzyl-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one has a molecular weight of 350.51 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one is sourced from PubChem (CID 126962547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).