(2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone

C16H23N3O4 — CID 134061269

IUPAC(2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(CC(C)C)CC1
InChIInChI=1S/C16H23N3O4/c1-12(2)11-17-6-8-18(9-7-17)16(20)14-10-13(19(21)22)4-5-15(14)23-3/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyOCRTVIBGRZHFEO-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.02
Rot. Bonds5

About (2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone

(2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone (PubChem CID 134061269) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
PubChem CID134061269
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(CC(C)C)CC1
InChIInChI=1S/C16H23N3O4/c1-12(2)11-17-6-8-18(9-7-17)16(20)14-10-13(19(21)22)4-5-15(14)23-3/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyOCRTVIBGRZHFEO-UHFFFAOYSA-N
XLogP2.02
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.02
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]-2,2-dimethylpropan-1-one
CID 134021647
[4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 78778072
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 55955454
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
(2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9255492
(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
methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
CID 174846296
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30806889
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119625194

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The IUPAC name of (2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone (CID 134061269) is (2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone is COc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(CC(C)C)CC1.
What is the InChIKey of (2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The InChIKey is OCRTVIBGRZHFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-12(2)11-17-6-8-18(9-7-17)16(20)14-10-13(19(21)22)4-5-15(14)23-3/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of (2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
(2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone has a molecular weight of 321.38 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 134061269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).