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

C20H36N4O — CID 140698596

IUPACN'-[1-[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]ethyl]-N-methylethane-1,2-diamine
SMILESCNCCNC(C)c1cnn(C)c1C1CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C20H36N4O/c1-15(22-11-10-21-4)17-12-23-24(5)18(17)16-6-8-20(9-7-16)13-19(2,3)14-25-20/h12,15-16,21-22H,6-11,13-14H2,1-5H3
InChIKeyRWLYGAVVJHDJBQ-UHFFFAOYSA-N
MW348.54 g/mol
LogP3.13
Rot. Bonds6

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

N'-[1-[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]ethyl]-N-methylethane-1,2-diamine (PubChem CID 140698596) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is N'-[1-[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]ethyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]ethyl]-N-methylethane-1,2-diamine
PubChem CID140698596
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC NameN'-[1-[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]ethyl]-N-methylethane-1,2-diamine
SMILESCNCCNC(C)c1cnn(C)c1C1CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C20H36N4O/c1-15(22-11-10-21-4)17-12-23-24(5)18(17)16-6-8-20(9-7-16)13-19(2,3)14-25-20/h12,15-16,21-22H,6-11,13-14H2,1-5H3
InChIKeyRWLYGAVVJHDJBQ-UHFFFAOYSA-N
XLogP3.13
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]ethyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[1-[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]ethyl]-N-methylethane-1,2-diamine (CID 140698596) is N'-[1-[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]ethyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[1-[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]ethyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[1-[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]ethyl]-N-methylethane-1,2-diamine is CNCCNC(C)c1cnn(C)c1C1CCC2(CC1)CC(C)(C)CO2.
What is the InChIKey of N'-[1-[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]ethyl]-N-methylethane-1,2-diamine?
The InChIKey is RWLYGAVVJHDJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-15(22-11-10-21-4)17-12-23-24(5)18(17)16-6-8-20(9-7-16)13-19(2,3)14-25-20/h12,15-16,21-22H,6-11,13-14H2,1-5H3.
What are the key properties of N'-[1-[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]ethyl]-N-methylethane-1,2-diamine?
N'-[1-[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]ethyl]-N-methylethane-1,2-diamine has a molecular weight of 348.54 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]ethyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 140698596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).