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

C20H31N3O3 — CID 133338629

IUPAC2,6-dimethyl-4-[2-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]ethyl]morpholine
SMILESCc1cc(N2CCC(CCN3CC(C)OC(C)C3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H31N3O3/c1-15-12-19(4-5-20(15)23(24)25)22-10-7-18(8-11-22)6-9-21-13-16(2)26-17(3)14-21/h4-5,12,16-18H,6-11,13-14H2,1-3H3
InChIKeyWGZUSHZTTGWGJO-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.62
Rot. Bonds5

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

2,6-dimethyl-4-[2-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]ethyl]morpholine (PubChem CID 133338629) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2,6-dimethyl-4-[2-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]ethyl]morpholine.

Molecular Properties

Compound Name2,6-dimethyl-4-[2-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]ethyl]morpholine
PubChem CID133338629
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name2,6-dimethyl-4-[2-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]ethyl]morpholine
SMILESCc1cc(N2CCC(CCN3CC(C)OC(C)C3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H31N3O3/c1-15-12-19(4-5-20(15)23(24)25)22-10-7-18(8-11-22)6-9-21-13-16(2)26-17(3)14-21/h4-5,12,16-18H,6-11,13-14H2,1-3H3
InChIKeyWGZUSHZTTGWGJO-UHFFFAOYSA-N
XLogP3.62
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[2-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]ethyl]morpholine?
The IUPAC name of 2,6-dimethyl-4-[2-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]ethyl]morpholine (CID 133338629) is 2,6-dimethyl-4-[2-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]ethyl]morpholine.
What is the SMILES notation for 2,6-dimethyl-4-[2-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]ethyl]morpholine?
The canonical SMILES for 2,6-dimethyl-4-[2-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]ethyl]morpholine is Cc1cc(N2CCC(CCN3CC(C)OC(C)C3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2,6-dimethyl-4-[2-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]ethyl]morpholine?
The InChIKey is WGZUSHZTTGWGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-15-12-19(4-5-20(15)23(24)25)22-10-7-18(8-11-22)6-9-21-13-16(2)26-17(3)14-21/h4-5,12,16-18H,6-11,13-14H2,1-3H3.
What are the key properties of 2,6-dimethyl-4-[2-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]ethyl]morpholine?
2,6-dimethyl-4-[2-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]ethyl]morpholine has a molecular weight of 361.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[2-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]ethyl]morpholine is sourced from PubChem (CID 133338629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).