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

C18H32N4O — CID 131985938

IUPACN'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine
SMILESCNCN(C)Cc1ccnn1C1CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C18H32N4O/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
InChIKeyBHBZRASVDVQJHF-UHFFFAOYSA-N
MW320.48 g/mol
LogP2.79
Rot. Bonds5

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

N'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine (PubChem CID 131985938) has the molecular formula C18H32N4O and a molecular weight of 320.48 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.

Molecular Properties

Compound NameN'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine
PubChem CID131985938
Molecular FormulaC18H32N4O
Molecular Weight320.48 g/mol
Exact Mass320.26
IUPAC NameN'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine
SMILESCNCN(C)Cc1ccnn1C1CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C18H32N4O/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
InChIKeyBHBZRASVDVQJHF-UHFFFAOYSA-N
XLogP2.79
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.79
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?
The IUPAC name of N'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine (CID 131985938) is N'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine.
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?
The canonical SMILES for N'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine is CNCN(C)Cc1ccnn1C1CCC2(CC1)CC(C)(C)CO2.
What is the InChIKey of N'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine?
The InChIKey is BHBZRASVDVQJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O/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.
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?
N'-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,N'-dimethylmethanediamine has a molecular weight of 320.48 g/mol, XLogP of 2.79, 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 is sourced from PubChem (CID 131985938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).