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

C22H35N3O4 — CID 133447919

IUPAC2,6-dimethyl-4-[[1-[3-[(2-methylpropan-2-yl)oxy]-4-nitrophenyl]piperidin-4-yl]methyl]morpholine
SMILESCC1CN(CC2CCN(c3ccc([N+](=O)[O-])c(OC(C)(C)C)c3)CC2)CC(C)O1
InChIInChI=1S/C22H35N3O4/c1-16-13-23(14-17(2)28-16)15-18-8-10-24(11-9-18)19-6-7-20(25(26)27)21(12-19)29-22(3,4)5/h6-7,12,16-18H,8-11,13-15H2,1-5H3
InChIKeyAAVFWJXSZFSBLD-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.10
Rot. Bonds5

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

2,6-dimethyl-4-[[1-[3-[(2-methylpropan-2-yl)oxy]-4-nitrophenyl]piperidin-4-yl]methyl]morpholine (PubChem CID 133447919) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2,6-dimethyl-4-[[1-[3-[(2-methylpropan-2-yl)oxy]-4-nitrophenyl]piperidin-4-yl]methyl]morpholine.

Molecular Properties

Compound Name2,6-dimethyl-4-[[1-[3-[(2-methylpropan-2-yl)oxy]-4-nitrophenyl]piperidin-4-yl]methyl]morpholine
PubChem CID133447919
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name2,6-dimethyl-4-[[1-[3-[(2-methylpropan-2-yl)oxy]-4-nitrophenyl]piperidin-4-yl]methyl]morpholine
SMILESCC1CN(CC2CCN(c3ccc([N+](=O)[O-])c(OC(C)(C)C)c3)CC2)CC(C)O1
InChIInChI=1S/C22H35N3O4/c1-16-13-23(14-17(2)28-16)15-18-8-10-24(11-9-18)19-6-7-20(25(26)27)21(12-19)29-22(3,4)5/h6-7,12,16-18H,8-11,13-15H2,1-5H3
InChIKeyAAVFWJXSZFSBLD-UHFFFAOYSA-N
XLogP4.10
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[[1-[3-[(2-methylpropan-2-yl)oxy]-4-nitrophenyl]piperidin-4-yl]methyl]morpholine?
The IUPAC name of 2,6-dimethyl-4-[[1-[3-[(2-methylpropan-2-yl)oxy]-4-nitrophenyl]piperidin-4-yl]methyl]morpholine (CID 133447919) is 2,6-dimethyl-4-[[1-[3-[(2-methylpropan-2-yl)oxy]-4-nitrophenyl]piperidin-4-yl]methyl]morpholine.
What is the SMILES notation for 2,6-dimethyl-4-[[1-[3-[(2-methylpropan-2-yl)oxy]-4-nitrophenyl]piperidin-4-yl]methyl]morpholine?
The canonical SMILES for 2,6-dimethyl-4-[[1-[3-[(2-methylpropan-2-yl)oxy]-4-nitrophenyl]piperidin-4-yl]methyl]morpholine is CC1CN(CC2CCN(c3ccc([N+](=O)[O-])c(OC(C)(C)C)c3)CC2)CC(C)O1.
What is the InChIKey of 2,6-dimethyl-4-[[1-[3-[(2-methylpropan-2-yl)oxy]-4-nitrophenyl]piperidin-4-yl]methyl]morpholine?
The InChIKey is AAVFWJXSZFSBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-16-13-23(14-17(2)28-16)15-18-8-10-24(11-9-18)19-6-7-20(25(26)27)21(12-19)29-22(3,4)5/h6-7,12,16-18H,8-11,13-15H2,1-5H3.
What are the key properties of 2,6-dimethyl-4-[[1-[3-[(2-methylpropan-2-yl)oxy]-4-nitrophenyl]piperidin-4-yl]methyl]morpholine?
2,6-dimethyl-4-[[1-[3-[(2-methylpropan-2-yl)oxy]-4-nitrophenyl]piperidin-4-yl]methyl]morpholine has a molecular weight of 405.54 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[[1-[3-[(2-methylpropan-2-yl)oxy]-4-nitrophenyl]piperidin-4-yl]methyl]morpholine is sourced from PubChem (CID 133447919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).