2-[(1R)-1-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one

C19H20N4O3 — CID 136794261

IUPAC2-[(1R)-1-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)N(C)[C@H](C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H20N4O3/c1-12(14-7-6-8-15(11-14)23(25)26)22(3)13(2)18-20-17-10-5-4-9-16(17)19(24)21-18/h4-13H,1-3H3,(H,20,21,24)/t12-,13-/m1/s1
InChIKeyZUNKPEVBEFIOPG-CHWSQXEVSA-N
MW352.39 g/mol
LogP3.59
Rot. Bonds5

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

2-[(1R)-1-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one (PubChem CID 136794261) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[(1R)-1-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
PubChem CID136794261
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-[(1R)-1-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)N(C)[C@H](C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H20N4O3/c1-12(14-7-6-8-15(11-14)23(25)26)22(3)13(2)18-20-17-10-5-4-9-16(17)19(24)21-18/h4-13H,1-3H3,(H,20,21,24)/t12-,13-/m1/s1
InChIKeyZUNKPEVBEFIOPG-CHWSQXEVSA-N
XLogP3.59
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-[methyl-[(1S)-1-phenylethyl]amino]ethyl]-3H-quinazolin-4-one
CID 136794259
2-[(1R)-1-[ethyl(methyl)amino]ethyl]-3H-quinazolin-4-one
CID 136877593
N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 24674767
2-[[methyl-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135854712
2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 136952627
N,N-dimethyl-2-[methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]acetamide
CID 135729584
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
2-[(1R)-1-[methyl-[(2-methylphenyl)methyl]amino]ethyl]-3H-quinazolin-4-one
CID 135808748
2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135756556
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 135588130
2-[1-[(2-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135899716
2-[(1R)-1-[(2-chlorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135830376

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one (CID 136794261) is 2-[(1R)-1-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one is C[C@H](c1cccc([N+](=O)[O-])c1)N(C)[C@H](C)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1R)-1-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one?
The InChIKey is ZUNKPEVBEFIOPG-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-12(14-7-6-8-15(11-14)23(25)26)22(3)13(2)18-20-17-10-5-4-9-16(17)19(24)21-18/h4-13H,1-3H3,(H,20,21,24)/t12-,13-/m1/s1.
What are the key properties of 2-[(1R)-1-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one has a molecular weight of 352.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136794261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).