2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine

C22H40N6O — CID 109406090

IUPAC2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NC1CCN(CC2CCOC2)CC1
InChIInChI=1S/C22H40N6O/c1-5-20-19(21(6-2)27(4)26-20)14-24-22(23-7-3)25-18-8-11-28(12-9-18)15-17-10-13-29-16-17/h17-18H,5-16H2,1-4H3,(H2,23,24,25)
InChIKeyRJAHYHGZWPVBRM-UHFFFAOYSA-N
MW404.60 g/mol
LogP2.10
Rot. Bonds8

About 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine (PubChem CID 109406090) has the molecular formula C22H40N6O and a molecular weight of 404.60 g/mol. Its IUPAC name is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
PubChem CID109406090
Molecular FormulaC22H40N6O
Molecular Weight404.60 g/mol
Exact Mass404.33
IUPAC Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NC1CCN(CC2CCOC2)CC1
InChIInChI=1S/C22H40N6O/c1-5-20-19(21(6-2)27(4)26-20)14-24-22(23-7-3)25-18-8-11-28(12-9-18)15-17-10-13-29-16-17/h17-18H,5-16H2,1-4H3,(H2,23,24,25)
InChIKeyRJAHYHGZWPVBRM-UHFFFAOYSA-N
XLogP2.10
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 109401071
2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
CID 109404838
2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 109405141
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine
CID 109404981
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine
CID 109405327
1-ethyl-2-(2-ethylbutyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 111997151
N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide
CID 109406194
1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111978435
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 109403148
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 109405731
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine;hydroiodide
CID 109406361
tert-butyl 3-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 109405342

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine?
The IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine (CID 109406090) is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine?
The canonical SMILES for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine is CCN/C(=N\Cc1c(CC)nn(C)c1CC)NC1CCN(CC2CCOC2)CC1.
What is the InChIKey of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine?
The InChIKey is RJAHYHGZWPVBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O/c1-5-20-19(21(6-2)27(4)26-20)14-24-22(23-7-3)25-18-8-11-28(12-9-18)15-17-10-13-29-16-17/h17-18H,5-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine?
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine has a molecular weight of 404.60 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 109406090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).