9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane

C22H32N4O2 — CID 138386062

IUPAC9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCN1CCOC2(CCN(Cc3cccc(OCCCn4ccnc4)c3)CC2)C1
InChIInChI=1S/C22H32N4O2/c1-24-13-15-28-22(18-24)6-10-25(11-7-22)17-20-4-2-5-21(16-20)27-14-3-9-26-12-8-23-19-26/h2,4-5,8,12,16,19H,3,6-7,9-11,13-15,17-18H2,1H3
InChIKeyIPJVAYLSAFUZMY-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.65
Rot. Bonds7

About 9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane

9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 138386062) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID138386062
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCN1CCOC2(CCN(Cc3cccc(OCCCn4ccnc4)c3)CC2)C1
InChIInChI=1S/C22H32N4O2/c1-24-13-15-28-22(18-24)6-10-25(11-7-22)17-20-4-2-5-21(16-20)27-14-3-9-26-12-8-23-19-26/h2,4-5,8,12,16,19H,3,6-7,9-11,13-15,17-18H2,1H3
InChIKeyIPJVAYLSAFUZMY-UHFFFAOYSA-N
XLogP2.65
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 138381264
(3S)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 99940725
4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine
CID 129453505
1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132766922
1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132773849
N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494562
(1S,5R)-6-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 77086416
(3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172671919
4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol
CID 132772516
8-[(3-methoxyphenyl)methyl]-4-methyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 134077366
1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole
CID 77085814
(3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 155917671

Frequently Asked Questions

What is the IUPAC name of 9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane (CID 138386062) is 9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane is CN1CCOC2(CCN(Cc3cccc(OCCCn4ccnc4)c3)CC2)C1.
What is the InChIKey of 9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is IPJVAYLSAFUZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-24-13-15-28-22(18-24)6-10-25(11-7-22)17-20-4-2-5-21(16-20)27-14-3-9-26-12-8-23-19-26/h2,4-5,8,12,16,19H,3,6-7,9-11,13-15,17-18H2,1H3.
What are the key properties of 9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane?
9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 384.52 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 138386062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).