1-(4-methoxy-2-nitrophenyl)-3,3-dimethylpiperazine

C13H19N3O3 — CID 82993789

IUPAC1-(4-methoxy-2-nitrophenyl)-3,3-dimethylpiperazine
SMILESCOc1ccc(N2CCNC(C)(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-13(2)9-15(7-6-14-13)11-5-4-10(19-3)8-12(11)16(17)18/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyPGRGHRFJOASCBE-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.79
Rot. Bonds3

About 1-(4-methoxy-2-nitrophenyl)-3,3-dimethylpiperazine

1-(4-methoxy-2-nitrophenyl)-3,3-dimethylpiperazine (PubChem CID 82993789) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(4-methoxy-2-nitrophenyl)-3,3-dimethylpiperazine.

Molecular Properties

Compound Name1-(4-methoxy-2-nitrophenyl)-3,3-dimethylpiperazine
PubChem CID82993789
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-(4-methoxy-2-nitrophenyl)-3,3-dimethylpiperazine
SMILESCOc1ccc(N2CCNC(C)(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-13(2)9-15(7-6-14-13)11-5-4-10(19-3)8-12(11)16(17)18/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyPGRGHRFJOASCBE-UHFFFAOYSA-N
XLogP1.79
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-1-(2-methyl-4-nitrophenyl)piperazine
CID 82994396
1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid
CID 63124556
(3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine
CID 99966439
1-[1-(4-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63249355
1-cyclohexyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 71145229
1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 2981141
(3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976205
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine
CID 82994311
3,3-diethyl-1-(4-methoxy-2-methylphenyl)piperazine
CID 64952388
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930
1-(5-bromo-2-methoxyphenyl)-3,3-dimethylpiperazine
CID 64954711

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-nitrophenyl)-3,3-dimethylpiperazine?
The IUPAC name of 1-(4-methoxy-2-nitrophenyl)-3,3-dimethylpiperazine (CID 82993789) is 1-(4-methoxy-2-nitrophenyl)-3,3-dimethylpiperazine.
What is the SMILES notation for 1-(4-methoxy-2-nitrophenyl)-3,3-dimethylpiperazine?
The canonical SMILES for 1-(4-methoxy-2-nitrophenyl)-3,3-dimethylpiperazine is COc1ccc(N2CCNC(C)(C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methoxy-2-nitrophenyl)-3,3-dimethylpiperazine?
The InChIKey is PGRGHRFJOASCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2)9-15(7-6-14-13)11-5-4-10(19-3)8-12(11)16(17)18/h4-5,8,14H,6-7,9H2,1-3H3.
What are the key properties of 1-(4-methoxy-2-nitrophenyl)-3,3-dimethylpiperazine?
1-(4-methoxy-2-nitrophenyl)-3,3-dimethylpiperazine has a molecular weight of 265.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-nitrophenyl)-3,3-dimethylpiperazine is sourced from PubChem (CID 82993789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).