[4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol

C20H30N4O6 — CID 133447834

IUPAC[4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(N2CCC(CN3CC(C)OC(C)C3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H30N4O6/c1-13-9-21(10-14(2)30-13)11-16-4-6-22(7-5-16)20-18(23(26)27)8-17(12-25)15(3)19(20)24(28)29/h8,13-14,16,25H,4-7,9-12H2,1-3H3
InChIKeyYLOILSSONOFCSU-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.63
Rot. Bonds6

About [4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol

[4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol (PubChem CID 133447834) has the molecular formula C20H30N4O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is [4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol.

Molecular Properties

Compound Name[4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol
PubChem CID133447834
Molecular FormulaC20H30N4O6
Molecular Weight422.48 g/mol
Exact Mass422.22
IUPAC Name[4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(N2CCC(CN3CC(C)OC(C)C3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H30N4O6/c1-13-9-21(10-14(2)30-13)11-16-4-6-22(7-5-16)20-18(23(26)27)8-17(12-25)15(3)19(20)24(28)29/h8,13-14,16,25H,4-7,9-12H2,1-3H3
InChIKeyYLOILSSONOFCSU-UHFFFAOYSA-N
XLogP2.63
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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

[2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol
CID 56800064
[2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol
CID 133315551
[2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol
CID 133286669
[4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
CID 133332456
[4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
CID 133453671
2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine
CID 133432569
4-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]methyl]-2,6-dimethylmorpholine
CID 133447843
[2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol
CID 133354219
2,6-dimethyl-4-[[1-[3-[(2-methylpropan-2-yl)oxy]-4-nitrophenyl]piperidin-4-yl]methyl]morpholine
CID 133447919
[2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol
CID 133272207
[2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol
CID 133332906
[2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol
CID 133476616

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol?
The IUPAC name of [4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol (CID 133447834) is [4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol.
What is the SMILES notation for [4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol?
The canonical SMILES for [4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol is Cc1c(CO)cc([N+](=O)[O-])c(N2CCC(CN3CC(C)OC(C)C3)CC2)c1[N+](=O)[O-].
What is the InChIKey of [4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol?
The InChIKey is YLOILSSONOFCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O6/c1-13-9-21(10-14(2)30-13)11-16-4-6-22(7-5-16)20-18(23(26)27)8-17(12-25)15(3)19(20)24(28)29/h8,13-14,16,25H,4-7,9-12H2,1-3H3.
What are the key properties of [4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol?
[4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol has a molecular weight of 422.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol is sourced from PubChem (CID 133447834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).