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

C20H23N3O2 — CID 135948668

IUPAC2-[(1S)-1-[methyl(3-phenoxypropyl)amino]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N(C)CCCOc1ccccc1
InChIInChI=1S/C20H23N3O2/c1-15(19-21-18-12-7-6-11-17(18)20(24)22-19)23(2)13-8-14-25-16-9-4-3-5-10-16/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,21,22,24)/t15-/m0/s1
InChIKeySAYXBNHQZLSKON-HNNXBMFYSA-N
MW337.42 g/mol
LogP3.38
Rot. Bonds7

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

2-[(1S)-1-[methyl(3-phenoxypropyl)amino]ethyl]-3H-quinazolin-4-one (PubChem CID 135948668) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[(1S)-1-[methyl(3-phenoxypropyl)amino]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[methyl(3-phenoxypropyl)amino]ethyl]-3H-quinazolin-4-one
PubChem CID135948668
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-[(1S)-1-[methyl(3-phenoxypropyl)amino]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N(C)CCCOc1ccccc1
InChIInChI=1S/C20H23N3O2/c1-15(19-21-18-12-7-6-11-17(18)20(24)22-19)23(2)13-8-14-25-16-9-4-3-5-10-16/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,21,22,24)/t15-/m0/s1
InChIKeySAYXBNHQZLSKON-HNNXBMFYSA-N
XLogP3.38
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-[ethyl(methyl)amino]ethyl]-3H-quinazolin-4-one
CID 136877593
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-[(1R)-1-[methyl-[(1S)-1-phenylethyl]amino]ethyl]-3H-quinazolin-4-one
CID 136794259
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-phenoxypropanoate
CID 135819391
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-phenoxybutanoate
CID 135816774
N,N-dimethyl-2-[methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]acetamide
CID 135729584
2-[(1R)-1-[methyl-[(2-methylphenyl)methyl]amino]ethyl]-3H-quinazolin-4-one
CID 135808748
6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium
CID 135772103
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-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135808725

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[methyl(3-phenoxypropyl)amino]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[methyl(3-phenoxypropyl)amino]ethyl]-3H-quinazolin-4-one (CID 135948668) is 2-[(1S)-1-[methyl(3-phenoxypropyl)amino]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[methyl(3-phenoxypropyl)amino]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[methyl(3-phenoxypropyl)amino]ethyl]-3H-quinazolin-4-one is C[C@@H](c1nc2ccccc2c(=O)[nH]1)N(C)CCCOc1ccccc1.
What is the InChIKey of 2-[(1S)-1-[methyl(3-phenoxypropyl)amino]ethyl]-3H-quinazolin-4-one?
The InChIKey is SAYXBNHQZLSKON-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-15(19-21-18-12-7-6-11-17(18)20(24)22-19)23(2)13-8-14-25-16-9-4-3-5-10-16/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,21,22,24)/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-[methyl(3-phenoxypropyl)amino]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[methyl(3-phenoxypropyl)amino]ethyl]-3H-quinazolin-4-one has a molecular weight of 337.42 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[methyl(3-phenoxypropyl)amino]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135948668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).