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

C15H27N5O — CID 111137185

IUPAC2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1c(C)nn(C)c1C)NCC1CCCO1
InChIInChI=1S/C15H27N5O/c1-11-14(12(2)20(4)19-11)7-8-17-15(16-3)18-10-13-6-5-9-21-13/h13H,5-10H2,1-4H3,(H2,16,17,18)
InChIKeyGDSQADIYNYDESB-UHFFFAOYSA-N
MW293.41 g/mol
LogP0.92
Rot. Bonds5

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

2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111137185) has the molecular formula C15H27N5O and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
PubChem CID111137185
Molecular FormulaC15H27N5O
Molecular Weight293.41 g/mol
Exact Mass293.22
IUPAC Name2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1c(C)nn(C)c1C)NCC1CCCO1
InChIInChI=1S/C15H27N5O/c1-11-14(12(2)20(4)19-11)7-8-17-15(16-3)18-10-13-6-5-9-21-13/h13H,5-10H2,1-4H3,(H2,16,17,18)
InChIKeyGDSQADIYNYDESB-UHFFFAOYSA-N
XLogP0.92
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(oxolan-2-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 63104701
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111369148
1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 119151607
N-[[(2S)-oxolan-2-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30479226
1-[[(2R)-oxolan-2-yl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 92750570
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111407562
1-(oxolan-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 43180702
1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111397549
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111510634
1,3,5-trimethyl-N-(oxolan-2-ylmethyl)pyrazol-4-amine
CID 82834331
2-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 119130029
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111510633

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (CID 111137185) is 2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is C/N=C(/NCCc1c(C)nn(C)c1C)NCC1CCCO1.
What is the InChIKey of 2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is GDSQADIYNYDESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O/c1-11-14(12(2)20(4)19-11)7-8-17-15(16-3)18-10-13-6-5-9-21-13/h13H,5-10H2,1-4H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 293.41 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111137185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).