1-(diethylamino)-3-[4-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]phenoxy]propan-2-ol

C26H40N2O4 — CID 3851225

IUPAC1-(diethylamino)-3-[4-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]phenoxy]propan-2-ol
SMILESCCN(CC)CC(O)COc1ccc(-c2ccc(OCC(O)CN(CC)CC)cc2)cc1
InChIInChI=1S/C26H40N2O4/c1-5-27(6-2)17-23(29)19-31-25-13-9-21(10-14-25)22-11-15-26(16-12-22)32-20-24(30)18-28(7-3)8-4/h9-16,23-24,29-30H,5-8,17-20H2,1-4H3
InChIKeyDFZZFFIOISDZMR-UHFFFAOYSA-N
MW444.62 g/mol
LogP3.52
Rot. Bonds15

About 1-(diethylamino)-3-[4-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]phenoxy]propan-2-ol

1-(diethylamino)-3-[4-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]phenoxy]propan-2-ol (PubChem CID 3851225) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-(diethylamino)-3-[4-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(diethylamino)-3-[4-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]phenoxy]propan-2-ol
PubChem CID3851225
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Name1-(diethylamino)-3-[4-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]phenoxy]propan-2-ol
SMILESCCN(CC)CC(O)COc1ccc(-c2ccc(OCC(O)CN(CC)CC)cc2)cc1
InChIInChI=1S/C26H40N2O4/c1-5-27(6-2)17-23(29)19-31-25-13-9-21(10-14-25)22-11-15-26(16-12-22)32-20-24(30)18-28(7-3)8-4/h9-16,23-24,29-30H,5-8,17-20H2,1-4H3
InChIKeyDFZZFFIOISDZMR-UHFFFAOYSA-N
XLogP3.52
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)-3-[4-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(diethylamino)-3-[4-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]phenoxy]propan-2-ol (CID 3851225) is 1-(diethylamino)-3-[4-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(diethylamino)-3-[4-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(diethylamino)-3-[4-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]phenoxy]propan-2-ol is CCN(CC)CC(O)COc1ccc(-c2ccc(OCC(O)CN(CC)CC)cc2)cc1.
What is the InChIKey of 1-(diethylamino)-3-[4-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]phenoxy]propan-2-ol?
The InChIKey is DFZZFFIOISDZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O4/c1-5-27(6-2)17-23(29)19-31-25-13-9-21(10-14-25)22-11-15-26(16-12-22)32-20-24(30)18-28(7-3)8-4/h9-16,23-24,29-30H,5-8,17-20H2,1-4H3.
What are the key properties of 1-(diethylamino)-3-[4-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]phenoxy]propan-2-ol?
1-(diethylamino)-3-[4-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]phenoxy]propan-2-ol has a molecular weight of 444.62 g/mol, XLogP of 3.52, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)-3-[4-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 3851225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).