2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one

C23H29N3O — CID 135751377

IUPAC2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one
SMILESCC(C)c1ccc([C@@H](N[C@@H](C)c2nc3ccccc3c(=O)[nH]2)C(C)C)cc1
InChIInChI=1S/C23H29N3O/c1-14(2)17-10-12-18(13-11-17)21(15(3)4)24-16(5)22-25-20-9-7-6-8-19(20)23(27)26-22/h6-16,21,24H,1-5H3,(H,25,26,27)/t16-,21-/m0/s1
InChIKeyASFQQOPTGSABOA-KKSFZXQISA-N
MW363.51 g/mol
LogP5.09
Rot. Bonds6

About 2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one (PubChem CID 135751377) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one
PubChem CID135751377
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one
SMILESCC(C)c1ccc([C@@H](N[C@@H](C)c2nc3ccccc3c(=O)[nH]2)C(C)C)cc1
InChIInChI=1S/C23H29N3O/c1-14(2)17-10-12-18(13-11-17)21(15(3)4)24-16(5)22-25-20-9-7-6-8-19(20)23(27)26-22/h6-16,21,24H,1-5H3,(H,25,26,27)/t16-,21-/m0/s1
InChIKeyASFQQOPTGSABOA-KKSFZXQISA-N
XLogP5.09
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[(1R)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one
CID 135751381
2-[(1R)-1-[[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethyl]-3H-quinazolin-4-one
CID 135964292
2-[(1S)-1-[[(S)-(4-methylphenyl)-phenylmethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135809538
2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one
CID 135726942
2-[1-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-3H-quinazolin-4-one
CID 137303959
2-[(1R)-1-[[(1R)-1-(furan-2-yl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135751357
2-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135809073
N-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]formamide
CID 137132952
2-[(1R)-1-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135767554
2-[(1R)-1-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135767552
2-[(1S)-1-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-3H-quinazolin-4-one
CID 135722505
2-[(1S)-1-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135809496

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one (CID 135751377) is 2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one is CC(C)c1ccc([C@@H](N[C@@H](C)c2nc3ccccc3c(=O)[nH]2)C(C)C)cc1.
What is the InChIKey of 2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one?
The InChIKey is ASFQQOPTGSABOA-KKSFZXQISA-N. The full InChI is InChI=1S/C23H29N3O/c1-14(2)17-10-12-18(13-11-17)21(15(3)4)24-16(5)22-25-20-9-7-6-8-19(20)23(27)26-22/h6-16,21,24H,1-5H3,(H,25,26,27)/t16-,21-/m0/s1.
What are the key properties of 2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one has a molecular weight of 363.51 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135751377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).