2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one

C22H27N3O — CID 135808725

IUPAC2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N(C)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27N3O/c1-15(20-23-19-9-7-6-8-18(19)21(26)24-20)25(5)14-16-10-12-17(13-11-16)22(2,3)4/h6-13,15H,14H2,1-5H3,(H,23,24,26)/t15-/m0/s1
InChIKeyMFJPJENJCFZAGH-HNNXBMFYSA-N
MW349.48 g/mol
LogP4.41
Rot. Bonds4

About 2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one (PubChem CID 135808725) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
PubChem CID135808725
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N(C)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27N3O/c1-15(20-23-19-9-7-6-8-18(19)21(26)24-20)25(5)14-16-10-12-17(13-11-16)22(2,3)4/h6-13,15H,14H2,1-5H3,(H,23,24,26)/t15-/m0/s1
InChIKeyMFJPJENJCFZAGH-HNNXBMFYSA-N
XLogP4.41
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-1-[(4-methoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135808076
2-[[methyl-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135854712
2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135756556
2-[(1R)-1-[ethyl(methyl)amino]ethyl]-3H-quinazolin-4-one
CID 136877593
2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 136952627
2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one
CID 135729642
2-[(1R)-1-[methyl-[(2-methylphenyl)methyl]amino]ethyl]-3H-quinazolin-4-one
CID 135808748
2-[(1R)-1-[(2-chlorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135830376
2-[1-[(2-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135899716
2-[(1R)-1-[methyl-[(1S)-1-phenylethyl]amino]ethyl]-3H-quinazolin-4-one
CID 136794259
2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135811803
N,N-dimethyl-2-[methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]acetamide
CID 135729584

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one (CID 135808725) is 2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one is C[C@@H](c1nc2ccccc2c(=O)[nH]1)N(C)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
The InChIKey is MFJPJENJCFZAGH-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-15(20-23-19-9-7-6-8-18(19)21(26)24-20)25(5)14-16-10-12-17(13-11-16)22(2,3)4/h6-13,15H,14H2,1-5H3,(H,23,24,26)/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one has a molecular weight of 349.48 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135808725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).