1-(cyclohexylamino)-3-[1-methoxy-3-[(1,5,5-trimethylcyclooctyl)methoxy]propan-2-yl]oxypropan-2-ol

C25H49NO4 — CID 123200447

IUPAC1-(cyclohexylamino)-3-[1-methoxy-3-[(1,5,5-trimethylcyclooctyl)methoxy]propan-2-yl]oxypropan-2-ol
SMILESCOCC(COCC1(C)CCCC(C)(C)CCC1)OCC(O)CNC1CCCCC1
InChIInChI=1S/C25H49NO4/c1-24(2)12-8-14-25(3,15-9-13-24)20-29-19-23(18-28-4)30-17-22(27)16-26-21-10-6-5-7-11-21/h21-23,26-27H,5-20H2,1-4H3
InChIKeyMSZYTXGXHJRTQH-UHFFFAOYSA-N
MW427.67 g/mol
LogP4.70
Rot. Bonds12

About 1-(cyclohexylamino)-3-[1-methoxy-3-[(1,5,5-trimethylcyclooctyl)methoxy]propan-2-yl]oxypropan-2-ol

1-(cyclohexylamino)-3-[1-methoxy-3-[(1,5,5-trimethylcyclooctyl)methoxy]propan-2-yl]oxypropan-2-ol (PubChem CID 123200447) has the molecular formula C25H49NO4 and a molecular weight of 427.67 g/mol. Its IUPAC name is 1-(cyclohexylamino)-3-[1-methoxy-3-[(1,5,5-trimethylcyclooctyl)methoxy]propan-2-yl]oxypropan-2-ol.

Molecular Properties

Compound Name1-(cyclohexylamino)-3-[1-methoxy-3-[(1,5,5-trimethylcyclooctyl)methoxy]propan-2-yl]oxypropan-2-ol
PubChem CID123200447
Molecular FormulaC25H49NO4
Molecular Weight427.67 g/mol
Exact Mass427.37
IUPAC Name1-(cyclohexylamino)-3-[1-methoxy-3-[(1,5,5-trimethylcyclooctyl)methoxy]propan-2-yl]oxypropan-2-ol
SMILESCOCC(COCC1(C)CCCC(C)(C)CCC1)OCC(O)CNC1CCCCC1
InChIInChI=1S/C25H49NO4/c1-24(2)12-8-14-25(3,15-9-13-24)20-29-19-23(18-28-4)30-17-22(27)16-26-21-10-6-5-7-11-21/h21-23,26-27H,5-20H2,1-4H3
InChIKeyMSZYTXGXHJRTQH-UHFFFAOYSA-N
XLogP4.70
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.67
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylamino)-3-[1-methoxy-3-[(1,5,5-trimethylcyclooctyl)methoxy]propan-2-yl]oxypropan-2-ol?
The IUPAC name of 1-(cyclohexylamino)-3-[1-methoxy-3-[(1,5,5-trimethylcyclooctyl)methoxy]propan-2-yl]oxypropan-2-ol (CID 123200447) is 1-(cyclohexylamino)-3-[1-methoxy-3-[(1,5,5-trimethylcyclooctyl)methoxy]propan-2-yl]oxypropan-2-ol.
What is the SMILES notation for 1-(cyclohexylamino)-3-[1-methoxy-3-[(1,5,5-trimethylcyclooctyl)methoxy]propan-2-yl]oxypropan-2-ol?
The canonical SMILES for 1-(cyclohexylamino)-3-[1-methoxy-3-[(1,5,5-trimethylcyclooctyl)methoxy]propan-2-yl]oxypropan-2-ol is COCC(COCC1(C)CCCC(C)(C)CCC1)OCC(O)CNC1CCCCC1.
What is the InChIKey of 1-(cyclohexylamino)-3-[1-methoxy-3-[(1,5,5-trimethylcyclooctyl)methoxy]propan-2-yl]oxypropan-2-ol?
The InChIKey is MSZYTXGXHJRTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO4/c1-24(2)12-8-14-25(3,15-9-13-24)20-29-19-23(18-28-4)30-17-22(27)16-26-21-10-6-5-7-11-21/h21-23,26-27H,5-20H2,1-4H3.
What are the key properties of 1-(cyclohexylamino)-3-[1-methoxy-3-[(1,5,5-trimethylcyclooctyl)methoxy]propan-2-yl]oxypropan-2-ol?
1-(cyclohexylamino)-3-[1-methoxy-3-[(1,5,5-trimethylcyclooctyl)methoxy]propan-2-yl]oxypropan-2-ol has a molecular weight of 427.67 g/mol, XLogP of 4.70, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylamino)-3-[1-methoxy-3-[(1,5,5-trimethylcyclooctyl)methoxy]propan-2-yl]oxypropan-2-ol is sourced from PubChem (CID 123200447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).