[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol

C17H22N4O4 — CID 133395715

IUPAC[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
SMILESCOc1cc(N2CCC(C(O)c3nccn3C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O4/c1-19-10-7-18-17(19)16(22)12-5-8-20(9-6-12)13-3-4-14(21(23)24)15(11-13)25-2/h3-4,7,10-12,16,22H,5-6,8-9H2,1-2H3
InChIKeyMCEYMNQWWPPBQU-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.29
Rot. Bonds5

About [1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol

[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol (PubChem CID 133395715) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is [1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol.

Molecular Properties

Compound Name[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
PubChem CID133395715
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
SMILESCOc1cc(N2CCC(C(O)c3nccn3C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O4/c1-19-10-7-18-17(19)16(22)12-5-8-20(9-6-12)13-3-4-14(21(23)24)15(11-13)25-2/h3-4,7,10-12,16,22H,5-6,8-9H2,1-2H3
InChIKeyMCEYMNQWWPPBQU-UHFFFAOYSA-N
XLogP2.29
TPSA93.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol
CID 133395983
(1-methylimidazol-2-yl)-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]methanol
CID 133395692
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 115966605
1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
CID 154791771
1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine
CID 66710854
acetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol
CID 145316960
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
CID 133395840
5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
CID 99933001
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;1-(3-methoxy-4-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 161181204
(1-methylimidazol-2-yl)-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 133384407

Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol?
The IUPAC name of [1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol (CID 133395715) is [1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol.
What is the SMILES notation for [1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol?
The canonical SMILES for [1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol is COc1cc(N2CCC(C(O)c3nccn3C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of [1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol?
The InChIKey is MCEYMNQWWPPBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-19-10-7-18-17(19)16(22)12-5-8-20(9-6-12)13-3-4-14(21(23)24)15(11-13)25-2/h3-4,7,10-12,16,22H,5-6,8-9H2,1-2H3.
What are the key properties of [1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol?
[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol has a molecular weight of 346.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol is sourced from PubChem (CID 133395715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).