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

C18H18ClN3O — CID 135909602

IUPAC2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1ccccc1Cl)N(C)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H18ClN3O/c1-12(13-7-3-5-9-15(13)19)22(2)11-17-20-16-10-6-4-8-14(16)18(23)21-17/h3-10,12H,11H2,1-2H3,(H,20,21,23)/t12-/m0/s1
InChIKeyRWTWVJBHVIBUMF-LBPRGKRZSA-N
MW327.81 g/mol
LogP3.77
Rot. Bonds4

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

2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one (PubChem CID 135909602) has the molecular formula C18H18ClN3O and a molecular weight of 327.81 g/mol. Its IUPAC name is 2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one
PubChem CID135909602
Molecular FormulaC18H18ClN3O
Molecular Weight327.81 g/mol
Exact Mass327.11
IUPAC Name2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1ccccc1Cl)N(C)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H18ClN3O/c1-12(13-7-3-5-9-15(13)19)22(2)11-17-20-16-10-6-4-8-14(16)18(23)21-17/h3-10,12H,11H2,1-2H3,(H,20,21,23)/t12-/m0/s1
InChIKeyRWTWVJBHVIBUMF-LBPRGKRZSA-N
XLogP3.77
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135997910
2-[[methyl-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135854712
2-[[methyl-[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 136688103
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135891137
2-[(1R)-1-[(2-chlorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135830376
2-[[methyl(3-methylbutyl)amino]methyl]-3H-quinazolin-4-one
CID 162424449
(2R)-N-(4-chlorophenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135920487
(2S)-N-(4-chlorophenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135920488
2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one
CID 135808290
N-[1-(2-chlorophenyl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135993503
2-[(1R)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135808901
N-(2,4-dichlorophenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135462208

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one (CID 135909602) is 2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one is C[C@@H](c1ccccc1Cl)N(C)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one?
The InChIKey is RWTWVJBHVIBUMF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-12(13-7-3-5-9-15(13)19)22(2)11-17-20-16-10-6-4-8-14(16)18(23)21-17/h3-10,12H,11H2,1-2H3,(H,20,21,23)/t12-/m0/s1.
What are the key properties of 2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one?
2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one has a molecular weight of 327.81 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135909602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).