1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

C17H23N3O5 — CID 134021647

IUPAC1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C17H23N3O5/c1-17(2,3)16(22)19-9-7-18(8-10-19)15(21)13-11-12(20(23)24)5-6-14(13)25-4/h5-6,11H,7-10H2,1-4H3
InChIKeyGZWRKBOWTSLRFH-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.93
Rot. Bonds3

About 1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 134021647) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID134021647
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C17H23N3O5/c1-17(2,3)16(22)19-9-7-18(8-10-19)15(21)13-11-12(20(23)24)5-6-14(13)25-4/h5-6,11H,7-10H2,1-4H3
InChIKeyGZWRKBOWTSLRFH-UHFFFAOYSA-N
XLogP1.93
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.93
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

1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30806889
(2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9255492
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
(2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134061269
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661
4-(2-methoxy-5-nitrobenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 33007439
4-hydroxy-1-(2-methoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119250934
1-[4-(2-methoxy-5-propan-2-ylbenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801424
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807318
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 26261350
1-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45338263
(3-hydroxypiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 43393878

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 134021647) is 1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is COc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is GZWRKBOWTSLRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-17(2,3)16(22)19-9-7-18(8-10-19)15(21)13-11-12(20(23)24)5-6-14(13)25-4/h5-6,11H,7-10H2,1-4H3.
What are the key properties of 1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 349.39 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 134021647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).