3-[[2,5-dioxaspiro[3.4]octan-6-ylmethyl-(4-hydroxycyclohexyl)amino]methyl]phenol

C20H29NO4 — CID 167980448

IUPAC3-[[2,5-dioxaspiro[3.4]octan-6-ylmethyl-(4-hydroxycyclohexyl)amino]methyl]phenol
SMILESOc1cccc(CN(CC2CCC3(COC3)O2)C2CCC(O)CC2)c1
InChIInChI=1S/C20H29NO4/c22-17-6-4-16(5-7-17)21(11-15-2-1-3-18(23)10-15)12-19-8-9-20(25-19)13-24-14-20/h1-3,10,16-17,19,22-23H,4-9,11-14H2
InChIKeyDNDKMAGVLJITAX-UHFFFAOYSA-N
MW347.45 g/mol
LogP2.45
Rot. Bonds5

About 3-[[2,5-dioxaspiro[3.4]octan-6-ylmethyl-(4-hydroxycyclohexyl)amino]methyl]phenol

3-[[2,5-dioxaspiro[3.4]octan-6-ylmethyl-(4-hydroxycyclohexyl)amino]methyl]phenol (PubChem CID 167980448) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is 3-[[2,5-dioxaspiro[3.4]octan-6-ylmethyl-(4-hydroxycyclohexyl)amino]methyl]phenol.

Molecular Properties

Compound Name3-[[2,5-dioxaspiro[3.4]octan-6-ylmethyl-(4-hydroxycyclohexyl)amino]methyl]phenol
PubChem CID167980448
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name3-[[2,5-dioxaspiro[3.4]octan-6-ylmethyl-(4-hydroxycyclohexyl)amino]methyl]phenol
SMILESOc1cccc(CN(CC2CCC3(COC3)O2)C2CCC(O)CC2)c1
InChIInChI=1S/C20H29NO4/c22-17-6-4-16(5-7-17)21(11-15-2-1-3-18(23)10-15)12-19-8-9-20(25-19)13-24-14-20/h1-3,10,16-17,19,22-23H,4-9,11-14H2
InChIKeyDNDKMAGVLJITAX-UHFFFAOYSA-N
XLogP2.45
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-dioxaspiro[3.4]octan-6-ylmethyl-(4-hydroxycyclohexyl)amino]methyl]phenol?
The IUPAC name of 3-[[2,5-dioxaspiro[3.4]octan-6-ylmethyl-(4-hydroxycyclohexyl)amino]methyl]phenol (CID 167980448) is 3-[[2,5-dioxaspiro[3.4]octan-6-ylmethyl-(4-hydroxycyclohexyl)amino]methyl]phenol.
What is the SMILES notation for 3-[[2,5-dioxaspiro[3.4]octan-6-ylmethyl-(4-hydroxycyclohexyl)amino]methyl]phenol?
The canonical SMILES for 3-[[2,5-dioxaspiro[3.4]octan-6-ylmethyl-(4-hydroxycyclohexyl)amino]methyl]phenol is Oc1cccc(CN(CC2CCC3(COC3)O2)C2CCC(O)CC2)c1.
What is the InChIKey of 3-[[2,5-dioxaspiro[3.4]octan-6-ylmethyl-(4-hydroxycyclohexyl)amino]methyl]phenol?
The InChIKey is DNDKMAGVLJITAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c22-17-6-4-16(5-7-17)21(11-15-2-1-3-18(23)10-15)12-19-8-9-20(25-19)13-24-14-20/h1-3,10,16-17,19,22-23H,4-9,11-14H2.
What are the key properties of 3-[[2,5-dioxaspiro[3.4]octan-6-ylmethyl-(4-hydroxycyclohexyl)amino]methyl]phenol?
3-[[2,5-dioxaspiro[3.4]octan-6-ylmethyl-(4-hydroxycyclohexyl)amino]methyl]phenol has a molecular weight of 347.45 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-dioxaspiro[3.4]octan-6-ylmethyl-(4-hydroxycyclohexyl)amino]methyl]phenol is sourced from PubChem (CID 167980448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).