2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine

C14H27N5O — CID 111402433

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCCn1cccn1
InChIInChI=1S/C14H27N5O/c1-13(2)12-20-11-5-6-16-14(15-3)17-8-10-19-9-4-7-18-19/h4,7,9,13H,5-6,8,10-12H2,1-3H3,(H2,15,16,17)
InChIKeyCKGANHIATHPDLB-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.11
Rot. Bonds9

About 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine (PubChem CID 111402433) has the molecular formula C14H27N5O and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
PubChem CID111402433
Molecular FormulaC14H27N5O
Molecular Weight281.40 g/mol
Exact Mass281.22
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCCn1cccn1
InChIInChI=1S/C14H27N5O/c1-13(2)12-20-11-5-6-16-14(15-3)17-8-10-19-9-4-7-18-19/h4,7,9,13H,5-6,8,10-12H2,1-3H3,(H2,15,16,17)
InChIKeyCKGANHIATHPDLB-UHFFFAOYSA-N
XLogP1.11
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111239286
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111401381
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111768580
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904524
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
CID 111225563
N-[3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111401211
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401738
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111400893
1-(5-methoxypentyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905075
1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111161882
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111388052
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 110976393

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine (CID 111402433) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine is C/N=C(\NCCCOCC(C)C)NCCn1cccn1.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine?
The InChIKey is CKGANHIATHPDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O/c1-13(2)12-20-11-5-6-16-14(15-3)17-8-10-19-9-4-7-18-19/h4,7,9,13H,5-6,8,10-12H2,1-3H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine has a molecular weight of 281.40 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine is sourced from PubChem (CID 111402433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).