2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine

C21H33N5O — CID 111588633

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C21H33N5O/c1-6-22-21(23-11-7-13-26-18(4)14-17(3)25-26)24-12-10-19-9-8-16(2)20(15-19)27-5/h8-9,14-15H,6-7,10-13H2,1-5H3,(H2,22,23,24)
InChIKeyMHOGJSXGZRRWNI-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.00
Rot. Bonds9

About 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine (PubChem CID 111588633) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
PubChem CID111588633
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C21H33N5O/c1-6-22-21(23-11-7-13-26-18(4)14-17(3)25-26)24-12-10-19-9-8-16(2)20(15-19)27-5/h8-9,14-15H,6-7,10-13H2,1-5H3,(H2,22,23,24)
InChIKeyMHOGJSXGZRRWNI-UHFFFAOYSA-N
XLogP3.00
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.00
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-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111215226
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589265
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134993
methyl 4-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzoate
CID 111279541
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111837548
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111279555
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111280831
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111280988
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111588475
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200165
methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111588964
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111278356

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine (CID 111588633) is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine is CCN/C(=N\CCCn1nc(C)cc1C)NCCc1ccc(C)c(OC)c1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
The InChIKey is MHOGJSXGZRRWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-6-22-21(23-11-7-13-26-18(4)14-17(3)25-26)24-12-10-19-9-8-16(2)20(15-19)27-5/h8-9,14-15H,6-7,10-13H2,1-5H3,(H2,22,23,24).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine has a molecular weight of 371.53 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 111588633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).