4-(1,3-benzodioxol-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane

C17H24N2O2 — CID 64931054

IUPAC4-(1,3-benzodioxol-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane
SMILESCC1CNC2(CCCCC2)CN1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N2O2/c1-13-10-18-17(7-3-2-4-8-17)11-19(13)14-5-6-15-16(9-14)21-12-20-15/h5-6,9,13,18H,2-4,7-8,10-12H2,1H3
InChIKeyKMJPJVUWSIYCCO-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.92
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane

4-(1,3-benzodioxol-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane (PubChem CID 64931054) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane
PubChem CID64931054
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane
SMILESCC1CNC2(CCCCC2)CN1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N2O2/c1-13-10-18-17(7-3-2-4-8-17)11-19(13)14-5-6-15-16(9-14)21-12-20-15/h5-6,9,13,18H,2-4,7-8,10-12H2,1H3
InChIKeyKMJPJVUWSIYCCO-UHFFFAOYSA-N
XLogP2.92
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
CID 107617374
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5,5-trimethylpiperazine
CID 64930962
9-(4-chlorophenyl)-8-methyl-6,9-diazaspiro[4.5]decane
CID 64933705
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-diethyl-2-methylpiperazine
CID 64931200
8-methyl-9-(4-methylsulfanylphenyl)-6,9-diazaspiro[4.5]decane
CID 64934883
4-(3-ethylphenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
CID 64931877
9-(4-methoxyphenyl)-8-methyl-6,9-diazaspiro[4.5]decane
CID 64930155
4-(2,4-dibromophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
CID 64946246
4-(4-chloro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
CID 107640021
4-(4-fluoro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
CID 79772370
9-(4-chloro-2-fluorophenyl)-8-methyl-6,9-diazaspiro[4.5]decane
CID 64947975
4-(2,5-dichloro-4-methylphenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
CID 104728489

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane (CID 64931054) is 4-(1,3-benzodioxol-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane is CC1CNC2(CCCCC2)CN1c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane?
The InChIKey is KMJPJVUWSIYCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13-10-18-17(7-3-2-4-8-17)11-19(13)14-5-6-15-16(9-14)21-12-20-15/h5-6,9,13,18H,2-4,7-8,10-12H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane?
4-(1,3-benzodioxol-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane has a molecular weight of 288.39 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 64931054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).