1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine

C23H38N2O3 — CID 68578158

IUPAC1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine
SMILESC[C@@H]1CN(CCCOc2ccc(C3(CN(C)C)CCOCC3)cc2)C[C@H](C)O1
InChIInChI=1S/C23H38N2O3/c1-19-16-25(17-20(2)28-19)12-5-13-27-22-8-6-21(7-9-22)23(18-24(3)4)10-14-26-15-11-23/h6-9,19-20H,5,10-18H2,1-4H3/t19-,20+
InChIKeyQPUUPBFXMNJVQC-BGYRXZFFSA-N
MW390.57 g/mol
LogP3.17
Rot. Bonds8

About 1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine

1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine (PubChem CID 68578158) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is 1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine
PubChem CID68578158
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Name1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine
SMILESC[C@@H]1CN(CCCOc2ccc(C3(CN(C)C)CCOCC3)cc2)C[C@H](C)O1
InChIInChI=1S/C23H38N2O3/c1-19-16-25(17-20(2)28-19)12-5-13-27-22-8-6-21(7-9-22)23(18-24(3)4)10-14-26-15-11-23/h6-9,19-20H,5,10-18H2,1-4H3/t19-,20+
InChIKeyQPUUPBFXMNJVQC-BGYRXZFFSA-N
XLogP3.17
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine (CID 68578158) is 1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine is C[C@@H]1CN(CCCOc2ccc(C3(CN(C)C)CCOCC3)cc2)C[C@H](C)O1.
What is the InChIKey of 1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine?
The InChIKey is QPUUPBFXMNJVQC-BGYRXZFFSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-19-16-25(17-20(2)28-19)12-5-13-27-22-8-6-21(7-9-22)23(18-24(3)4)10-14-26-15-11-23/h6-9,19-20H,5,10-18H2,1-4H3/t19-,20+.
What are the key properties of 1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine?
1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine has a molecular weight of 390.57 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 68578158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).