N'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine;hydrochloride

C18H33ClN4O — CID 131985937

IUPACN'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine;hydrochloride
SMILESCNCN(C)Cc1ccnn1C1CCC2(CC1)CC(C)(C)CO2.Cl
InChIInChI=1S/C18H32N4O.ClH/c1-17(2)12-18(23-13-17)8-5-15(6-9-18)22-16(7-10-20-22)11-21(4)14-19-3;/h7,10,15,19H,5-6,8-9,11-14H2,1-4H3;1H
InChIKeyRNAJEIJDCUFBHW-UHFFFAOYSA-N
MW356.94 g/mol
LogP3.21
Rot. Bonds5

About N'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine;hydrochloride

N'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine;hydrochloride (PubChem CID 131985937) has the molecular formula C18H33ClN4O and a molecular weight of 356.94 g/mol. Its IUPAC name is N'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine;hydrochloride.

Molecular Properties

Compound NameN'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine;hydrochloride
PubChem CID131985937
Molecular FormulaC18H33ClN4O
Molecular Weight356.94 g/mol
Exact Mass356.23
IUPAC NameN'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine;hydrochloride
SMILESCNCN(C)Cc1ccnn1C1CCC2(CC1)CC(C)(C)CO2.Cl
InChIInChI=1S/C18H32N4O.ClH/c1-17(2)12-18(23-13-17)8-5-15(6-9-18)22-16(7-10-20-22)11-21(4)14-19-3;/h7,10,15,19H,5-6,8-9,11-14H2,1-4H3;1H
InChIKeyRNAJEIJDCUFBHW-UHFFFAOYSA-N
XLogP3.21
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.94
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine;hydrochloride?
The IUPAC name of N'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine;hydrochloride (CID 131985937) is N'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine;hydrochloride.
What is the SMILES notation for N'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine;hydrochloride?
The canonical SMILES for N'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine;hydrochloride is CNCN(C)Cc1ccnn1C1CCC2(CC1)CC(C)(C)CO2.Cl.
What is the InChIKey of N'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine;hydrochloride?
The InChIKey is RNAJEIJDCUFBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.ClH/c1-17(2)12-18(23-13-17)8-5-15(6-9-18)22-16(7-10-20-22)11-21(4)14-19-3;/h7,10,15,19H,5-6,8-9,11-14H2,1-4H3;1H.
What are the key properties of N'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine;hydrochloride?
N'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine;hydrochloride has a molecular weight of 356.94 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine;hydrochloride is sourced from PubChem (CID 131985937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).