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

C21H26N4O — CID 1052006

IUPAC3-benzyl-2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]quinazolin-4-one
SMILESC[C@H](NCCN(C)C)c1nc2ccccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H26N4O/c1-16(22-13-14-24(2)3)20-23-19-12-8-7-11-18(19)21(26)25(20)15-17-9-5-4-6-10-17/h4-12,16,22H,13-15H2,1-3H3/t16-/m0/s1
InChIKeyMOBCQMXSHVBNSK-INIZCTEOSA-N
MW350.47 g/mol
LogP2.66
Rot. Bonds7

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

3-benzyl-2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]quinazolin-4-one (PubChem CID 1052006) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-benzyl-2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]quinazolin-4-one
PubChem CID1052006
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name3-benzyl-2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]quinazolin-4-one
SMILESC[C@H](NCCN(C)C)c1nc2ccccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H26N4O/c1-16(22-13-14-24(2)3)20-23-19-12-8-7-11-18(19)21(26)25(20)15-17-9-5-4-6-10-17/h4-12,16,22H,13-15H2,1-3H3/t16-/m0/s1
InChIKeyMOBCQMXSHVBNSK-INIZCTEOSA-N
XLogP2.66
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]-3-propylquinazolin-4-one
CID 769702
3-benzyl-2-[(1R)-1-(ethylamino)ethyl]quinazolin-4-one
CID 769316
3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one
CID 769323
3-ethyl-2-[1-(propylamino)ethyl]quinazolin-4-one
CID 5203497
2-[(1S)-1-(benzylamino)ethyl]-3-propylquinazolin-4-one
CID 769672
3-benzyl-2-[(1S)-1-(benzylamino)propyl]quinazolin-4-one
CID 1051972
2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
CID 1055194
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-[2-(dimethylamino)ethyl]-3-methylbutanamide
CID 42714905
2-[(1R)-1-(butylamino)ethyl]-3-propylquinazolin-4-one
CID 7283524
2-[(1S)-1-(butylamino)ethyl]-3-propylquinazolin-4-one
CID 7283521
3-benzyl-6-bromo-2-[1-[2-(dimethylamino)ethylamino]propyl]thieno[2,3-d]pyrimidin-4-one
CID 59716442
2-[(1S)-1-(2-methylpropylamino)ethyl]-3-propylquinazolin-4-one
CID 769666

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]quinazolin-4-one (CID 1052006) is 3-benzyl-2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]quinazolin-4-one is C[C@H](NCCN(C)C)c1nc2ccccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]quinazolin-4-one?
The InChIKey is MOBCQMXSHVBNSK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O/c1-16(22-13-14-24(2)3)20-23-19-12-8-7-11-18(19)21(26)25(20)15-17-9-5-4-6-10-17/h4-12,16,22H,13-15H2,1-3H3/t16-/m0/s1.
What are the key properties of 3-benzyl-2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]quinazolin-4-one?
3-benzyl-2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]quinazolin-4-one has a molecular weight of 350.47 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]quinazolin-4-one is sourced from PubChem (CID 1052006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).