2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine

C19H29N3O5S — CID 133432569

IUPAC2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine
SMILESCC1CN(CC2CCN(c3cccc(S(C)(=O)=O)c3[N+](=O)[O-])CC2)CC(C)O1
InChIInChI=1S/C19H29N3O5S/c1-14-11-20(12-15(2)27-14)13-16-7-9-21(10-8-16)17-5-4-6-18(28(3,25)26)19(17)22(23)24/h4-6,14-16H,7-13H2,1-3H3
InChIKeyBROAVOQOTGBCJE-UHFFFAOYSA-N
MW411.52 g/mol
LogP2.32
Rot. Bonds5

About 2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine

2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine (PubChem CID 133432569) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is 2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine.

Molecular Properties

Compound Name2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine
PubChem CID133432569
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine
SMILESCC1CN(CC2CCN(c3cccc(S(C)(=O)=O)c3[N+](=O)[O-])CC2)CC(C)O1
InChIInChI=1S/C19H29N3O5S/c1-14-11-20(12-15(2)27-14)13-16-7-9-21(10-8-16)17-5-4-6-18(28(3,25)26)19(17)22(23)24/h4-6,14-16H,7-13H2,1-3H3
InChIKeyBROAVOQOTGBCJE-UHFFFAOYSA-N
XLogP2.32
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.32
H-Bond Donors ≤ 50
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

4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
CID 133414248
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133393881
[4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol
CID 133447834
1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 133393836
2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]aniline
CID 156796662
4-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]methyl]-2,6-dimethylmorpholine
CID 133447843
3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide
CID 133432579
2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole
CID 133393278
2,6-dimethyl-4-[[1-[3-[(2-methylpropan-2-yl)oxy]-4-nitrophenyl]piperidin-4-yl]methyl]morpholine
CID 133447919
1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine
CID 133393177

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine?
The IUPAC name of 2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine (CID 133432569) is 2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine.
What is the SMILES notation for 2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine?
The canonical SMILES for 2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine is CC1CN(CC2CCN(c3cccc(S(C)(=O)=O)c3[N+](=O)[O-])CC2)CC(C)O1.
What is the InChIKey of 2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine?
The InChIKey is BROAVOQOTGBCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-14-11-20(12-15(2)27-14)13-16-7-9-21(10-8-16)17-5-4-6-18(28(3,25)26)19(17)22(23)24/h4-6,14-16H,7-13H2,1-3H3.
What are the key properties of 2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine?
2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine has a molecular weight of 411.52 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine is sourced from PubChem (CID 133432569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).