N'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine

C18H32N4O — CID 118674237

IUPACN'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine
SMILESCNCCNCc1cn[nH]c1C1CCC2(CCOC2(C)C)CC1
InChIInChI=1S/C18H32N4O/c1-17(2)18(8-11-23-17)6-4-14(5-7-18)16-15(13-21-22-16)12-20-10-9-19-3/h13-14,19-20H,4-12H2,1-3H3,(H,21,22)
InChIKeyHXKMLRADSKKSBJ-UHFFFAOYSA-N
MW320.48 g/mol
LogP2.56
Rot. Bonds6

About N'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine

N'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine (PubChem CID 118674237) has the molecular formula C18H32N4O and a molecular weight of 320.48 g/mol. Its IUPAC name is N'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine
PubChem CID118674237
Molecular FormulaC18H32N4O
Molecular Weight320.48 g/mol
Exact Mass320.26
IUPAC NameN'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine
SMILESCNCCNCc1cn[nH]c1C1CCC2(CCOC2(C)C)CC1
InChIInChI=1S/C18H32N4O/c1-17(2)18(8-11-23-17)6-4-14(5-7-18)16-15(13-21-22-16)12-20-10-9-19-3/h13-14,19-20H,4-12H2,1-3H3,(H,21,22)
InChIKeyHXKMLRADSKKSBJ-UHFFFAOYSA-N
XLogP2.56
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine (CID 118674237) is N'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine is CNCCNCc1cn[nH]c1C1CCC2(CCOC2(C)C)CC1.
What is the InChIKey of N'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine?
The InChIKey is HXKMLRADSKKSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O/c1-17(2)18(8-11-23-17)6-4-14(5-7-18)16-15(13-21-22-16)12-20-10-9-19-3/h13-14,19-20H,4-12H2,1-3H3,(H,21,22).
What are the key properties of N'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine?
N'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine has a molecular weight of 320.48 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 118674237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).