1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one

C19H19N3O5 — CID 46036257

IUPAC1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
SMILESCOc1cccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)C(C)C2=O)c1
InChIInChI=1S/C19H19N3O5/c1-13-18(23)21(16-4-3-5-17(12-16)27-2)11-10-20(13)19(24)14-6-8-15(9-7-14)22(25)26/h3-9,12-13H,10-11H2,1-2H3
InChIKeyYKGLNJYAXVGVCT-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.48
Rot. Bonds4

About 1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one

1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one (PubChem CID 46036257) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
PubChem CID46036257
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
SMILESCOc1cccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)C(C)C2=O)c1
InChIInChI=1S/C19H19N3O5/c1-13-18(23)21(16-4-3-5-17(12-16)27-2)11-10-20(13)19(24)14-6-8-15(9-7-14)22(25)26/h3-9,12-13H,10-11H2,1-2H3
InChIKeyYKGLNJYAXVGVCT-UHFFFAOYSA-N
XLogP2.48
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.48
H-Bond Donors ≤ 50
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

(3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one
CID 93290707
(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322608
4-(4-chlorobenzoyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
CID 46036252
1-(3-methoxyphenyl)-3-methyl-4-(3-methylbenzoyl)piperazin-2-one
CID 24715974
(3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 93322737
(3R)-4-(2-methoxybenzoyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
CID 93322353
(3S)-3-methyl-1-(2-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322052
(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 93321874
(3S)-1-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93321791
4-(2,2-dimethylpropanoyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
CID 24715973
1-(4-bromophenyl)-4-(3-methoxybenzoyl)-3-methylpiperazin-2-one
CID 71954781
1-(4-ethylphenyl)-4-(3-methoxybenzoyl)-3-methylpiperazin-2-one
CID 46036089

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one?
The IUPAC name of 1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one (CID 46036257) is 1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one?
The canonical SMILES for 1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one is COc1cccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)C(C)C2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one?
The InChIKey is YKGLNJYAXVGVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-13-18(23)21(16-4-3-5-17(12-16)27-2)11-10-20(13)19(24)14-6-8-15(9-7-14)22(25)26/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one?
1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one has a molecular weight of 369.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one is sourced from PubChem (CID 46036257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).