3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one

C21H25N3O — CID 769323

IUPAC3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one
SMILESCC(C)CN[C@@H](C)c1nc2ccccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H25N3O/c1-15(2)13-22-16(3)20-23-19-12-8-7-11-18(19)21(25)24(20)14-17-9-5-4-6-10-17/h4-12,15-16,22H,13-14H2,1-3H3/t16-/m0/s1
InChIKeyQHKQOKOPSHDLGL-INIZCTEOSA-N
MW335.45 g/mol
LogP3.75
Rot. Bonds6

About 3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one

3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one (PubChem CID 769323) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one
PubChem CID769323
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one
SMILESCC(C)CN[C@@H](C)c1nc2ccccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H25N3O/c1-15(2)13-22-16(3)20-23-19-12-8-7-11-18(19)21(25)24(20)14-17-9-5-4-6-10-17/h4-12,15-16,22H,13-14H2,1-3H3/t16-/m0/s1
InChIKeyQHKQOKOPSHDLGL-INIZCTEOSA-N
XLogP3.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-2-[(1R)-1-(ethylamino)ethyl]quinazolin-4-one
CID 769316
2-[(1S)-1-(2-methylpropylamino)ethyl]-3-propylquinazolin-4-one
CID 769666
3-benzyl-2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]quinazolin-4-one
CID 1052006
3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one
CID 20785808
2-[(1S)-1-(benzylamino)ethyl]-3-propylquinazolin-4-one
CID 769672
3-benzyl-2-[(1S)-1-(benzylamino)propyl]quinazolin-4-one
CID 1051972
3-ethyl-2-[1-(propylamino)ethyl]quinazolin-4-one
CID 5203497
2-[(1S)-1-(butylamino)ethyl]-3-propylquinazolin-4-one
CID 7283521
2-[(1R)-1-(butylamino)ethyl]-3-propylquinazolin-4-one
CID 7283524
3-(2-methoxyethyl)-2-[(1R)-1-(2-methylpropylamino)propyl]quinazolin-4-one
CID 7365393
2-[(1S)-1-(ethylamino)ethyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 7493416
2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]-3-propylquinazolin-4-one
CID 769702

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one (CID 769323) is 3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one is CC(C)CN[C@@H](C)c1nc2ccccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one?
The InChIKey is QHKQOKOPSHDLGL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N3O/c1-15(2)13-22-16(3)20-23-19-12-8-7-11-18(19)21(25)24(20)14-17-9-5-4-6-10-17/h4-12,15-16,22H,13-14H2,1-3H3/t16-/m0/s1.
What are the key properties of 3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one?
3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one has a molecular weight of 335.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 769323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).