1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine

C19H23N3O3 — CID 19032451

IUPAC1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine
SMILESCOc1c(C)cc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1C
InChIInChI=1S/C19H23N3O3/c1-14-12-18(13-15(2)19(14)25-3)21-10-8-20(9-11-21)16-4-6-17(7-5-16)22(23)24/h4-7,12-13H,8-11H2,1-3H3
InChIKeyDDTCOTACXHIPDL-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.55
Rot. Bonds4

About 1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine

1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine (PubChem CID 19032451) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine
PubChem CID19032451
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine
SMILESCOc1c(C)cc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1C
InChIInChI=1S/C19H23N3O3/c1-14-12-18(13-15(2)19(14)25-3)21-10-8-20(9-11-21)16-4-6-17(7-5-16)22(23)24/h4-7,12-13H,8-11H2,1-3H3
InChIKeyDDTCOTACXHIPDL-UHFFFAOYSA-N
XLogP3.55
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2994179
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7060345
methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate
CID 177332977
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine
CID 133348181
1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline
CID 69123468

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine (CID 19032451) is 1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine is COc1c(C)cc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1C.
What is the InChIKey of 1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine?
The InChIKey is DDTCOTACXHIPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14-12-18(13-15(2)19(14)25-3)21-10-8-20(9-11-21)16-4-6-17(7-5-16)22(23)24/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine?
1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine has a molecular weight of 341.41 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 19032451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).