1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine

C18H27N5O — CID 111769289

IUPAC1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine
SMILESCCN/C(=N\CCCOc1ccccc1)NCCn1cc(C)cn1
InChIInChI=1S/C18H27N5O/c1-3-19-18(21-11-12-23-15-16(2)14-22-23)20-10-7-13-24-17-8-5-4-6-9-17/h4-6,8-9,14-15H,3,7,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyOXCDGBJCIDVRCT-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.22
Rot. Bonds9

About 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine

1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine (PubChem CID 111769289) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine
PubChem CID111769289
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine
SMILESCCN/C(=N\CCCOc1ccccc1)NCCn1cc(C)cn1
InChIInChI=1S/C18H27N5O/c1-3-19-18(21-11-12-23-15-16(2)14-22-23)20-10-7-13-24-17-8-5-4-6-9-17/h4-6,8-9,14-15H,3,7,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyOXCDGBJCIDVRCT-UHFFFAOYSA-N
XLogP2.22
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.22
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-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-pentylguanidine;hydroiodide
CID 111760622
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine
CID 111418875
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(3-phenoxypropyl)guanidine
CID 111187479
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111766545
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 109418087
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine
CID 111776992
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
CID 111278571
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111401566
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111520608
1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111628718
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-(2-phenoxyethyl)guanidine
CID 110972471
1-ethyl-2-(3-phenoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778957

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine (CID 111769289) is 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine is CCN/C(=N\CCCOc1ccccc1)NCCn1cc(C)cn1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine?
The InChIKey is OXCDGBJCIDVRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-3-19-18(21-11-12-23-15-16(2)14-22-23)20-10-7-13-24-17-8-5-4-6-9-17/h4-6,8-9,14-15H,3,7,10-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine?
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine has a molecular weight of 329.45 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 111769289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).