4-[(2,4-dipropoxyphenyl)methyl]-1,9-dioxa-4-azaspiro[5.5]undecane

C21H33NO4 — CID 126787310

IUPAC4-[(2,4-dipropoxyphenyl)methyl]-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESCCCOc1ccc(CN2CCOC3(CCOCC3)C2)c(OCCC)c1
InChIInChI=1S/C21H33NO4/c1-3-10-24-19-6-5-18(20(15-19)25-11-4-2)16-22-9-14-26-21(17-22)7-12-23-13-8-21/h5-6,15H,3-4,7-14,16-17H2,1-2H3
InChIKeyJSMAHQRPSJBFFB-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.65
Rot. Bonds8

About 4-[(2,4-dipropoxyphenyl)methyl]-1,9-dioxa-4-azaspiro[5.5]undecane

4-[(2,4-dipropoxyphenyl)methyl]-1,9-dioxa-4-azaspiro[5.5]undecane (PubChem CID 126787310) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 4-[(2,4-dipropoxyphenyl)methyl]-1,9-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[(2,4-dipropoxyphenyl)methyl]-1,9-dioxa-4-azaspiro[5.5]undecane
PubChem CID126787310
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name4-[(2,4-dipropoxyphenyl)methyl]-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESCCCOc1ccc(CN2CCOC3(CCOCC3)C2)c(OCCC)c1
InChIInChI=1S/C21H33NO4/c1-3-10-24-19-6-5-18(20(15-19)25-11-4-2)16-22-9-14-26-21(17-22)7-12-23-13-8-21/h5-6,15H,3-4,7-14,16-17H2,1-2H3
InChIKeyJSMAHQRPSJBFFB-UHFFFAOYSA-N
XLogP3.65
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(2,4-dipentoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 54856337
N-[(2,4-dipropoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63062146
N-methyl-1-[2-(oxan-4-ylmethoxy)-4-propoxyphenyl]methanamine
CID 62386201
[4-propoxy-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanol
CID 61494348
4-[(5-chloro-2-propoxyphenyl)methyl]morpholine;hydron;chloride
CID 660603
4-[3-(4-methoxyphenoxy)propyl]-1-oxa-4,9-diazaspiro[5.5]undecane;dihydrochloride
CID 154914796
(2-butoxy-4-propoxyphenyl)methanamine
CID 43472095
3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856519
(2R)-1-[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97268684
4-[(2-ethyl-4-methoxyphenyl)methyl]-6,6-difluoro-1,4-oxazepane
CID 126813428
1-[2-(3-ethoxypropoxy)-4-propoxyphenyl]-N-methylmethanamine
CID 65176070
1-(2-methoxy-4-propoxyphenyl)-N-methylmethanamine
CID 43472287

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dipropoxyphenyl)methyl]-1,9-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of 4-[(2,4-dipropoxyphenyl)methyl]-1,9-dioxa-4-azaspiro[5.5]undecane (CID 126787310) is 4-[(2,4-dipropoxyphenyl)methyl]-1,9-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for 4-[(2,4-dipropoxyphenyl)methyl]-1,9-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for 4-[(2,4-dipropoxyphenyl)methyl]-1,9-dioxa-4-azaspiro[5.5]undecane is CCCOc1ccc(CN2CCOC3(CCOCC3)C2)c(OCCC)c1.
What is the InChIKey of 4-[(2,4-dipropoxyphenyl)methyl]-1,9-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is JSMAHQRPSJBFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-3-10-24-19-6-5-18(20(15-19)25-11-4-2)16-22-9-14-26-21(17-22)7-12-23-13-8-21/h5-6,15H,3-4,7-14,16-17H2,1-2H3.
What are the key properties of 4-[(2,4-dipropoxyphenyl)methyl]-1,9-dioxa-4-azaspiro[5.5]undecane?
4-[(2,4-dipropoxyphenyl)methyl]-1,9-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 363.50 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dipropoxyphenyl)methyl]-1,9-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 126787310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).