N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine

C20H36N4O — CID 118685712

IUPACN'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1cnn(C)c1C1CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C20H36N4O/c1-19(2)14-20(25-15-19)8-6-16(7-9-20)18-17(12-22-24(18)5)13-23(4)11-10-21-3/h12,16,21H,6-11,13-15H2,1-5H3
InChIKeyGKSZNFCOPZZNLV-UHFFFAOYSA-N
MW348.54 g/mol
LogP2.91
Rot. Bonds6

About N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine

N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 118685712) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID118685712
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC NameN'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1cnn(C)c1C1CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C20H36N4O/c1-19(2)14-20(25-15-19)8-6-16(7-9-20)18-17(12-22-24(18)5)13-23(4)11-10-21-3/h12,16,21H,6-11,13-15H2,1-5H3
InChIKeyGKSZNFCOPZZNLV-UHFFFAOYSA-N
XLogP2.91
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 90460169
US11028083, Example 3a
CID 139456658
[2-[[5-(3,3-Dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethylamino] 2,2,2-trifluoroacetate
CID 90460155
N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 118674240
N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 175809574
tert-butyl N-(2-[[(5-[3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl]-1-methyl-1H-pyrazol-4-yl)methyl](methyl)amino]ethyl)-N-methylcarbamate
CID 90460207
(5-[3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl]-1-methyl-1H-pyrazol-4-yl)methanol
CID 90460255
2-[[3-(3,3-Dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
CID 90460258
2-[[3-(3,3-Dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]propylcarbamic acid
CID 90460260
N'-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride
CID 90460590
N'-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 90460591
tert-butyl N-[2-[[3-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 90460899

Frequently Asked Questions

What is the IUPAC name of N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 118685712) is N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)Cc1cnn(C)c1C1CCC2(CC1)CC(C)(C)CO2.
What is the InChIKey of N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is GKSZNFCOPZZNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-19(2)14-20(25-15-19)8-6-16(7-9-20)18-17(12-22-24(18)5)13-23(4)11-10-21-3/h12,16,21H,6-11,13-15H2,1-5H3.
What are the key properties of N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 348.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 118685712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).