1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine

C18H28N4O3 — CID 66710854

IUPAC1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine
SMILESCOc1cc(N2CCC(CN3CCN(C)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H28N4O3/c1-19-9-11-20(12-10-19)14-15-5-7-21(8-6-15)16-3-4-17(22(23)24)18(13-16)25-2/h3-4,13,15H,5-12,14H2,1-2H3
InChIKeyROXBLVWTYAGSFX-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.07
Rot. Bonds5

About 1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine

1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine (PubChem CID 66710854) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine
PubChem CID66710854
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine
SMILESCOc1cc(N2CCC(CN3CCN(C)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H28N4O3/c1-19-9-11-20(12-10-19)14-15-5-7-21(8-6-15)16-3-4-17(22(23)24)18(13-16)25-2/h3-4,13,15H,5-12,14H2,1-2H3
InChIKeyROXBLVWTYAGSFX-UHFFFAOYSA-N
XLogP2.07
TPSA62.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-methoxy-4-methylphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine
CID 171429564
1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
CID 154791771
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
2,6-dimethyl-4-[[1-[3-[(2-methylpropan-2-yl)oxy]-4-nitrophenyl]piperidin-4-yl]methyl]morpholine
CID 133447919
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;1-(3-methoxy-4-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 161181204
acetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol
CID 145316960
(3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
CID 140575133
tert-butyl 4-[[1-(3-hydroxy-4-nitrophenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 172591174
1-(3-methoxyphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine
CID 171069764

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine (CID 66710854) is 1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine is COc1cc(N2CCC(CN3CCN(C)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine?
The InChIKey is ROXBLVWTYAGSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-19-9-11-20(12-10-19)14-15-5-7-21(8-6-15)16-3-4-17(22(23)24)18(13-16)25-2/h3-4,13,15H,5-12,14H2,1-2H3.
What are the key properties of 1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine?
1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine has a molecular weight of 348.45 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 66710854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).