1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

C16H31N5O2 — CID 111280961

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCCCn1nc(C)cc1C
InChIInChI=1S/C16H31N5O2/c1-14-13-15(2)21(20-14)9-5-7-18-16(17-3)19-8-6-10-23-12-11-22-4/h13H,5-12H2,1-4H3,(H2,17,18,19)
InChIKeyKIKXGYRIJFZOQR-UHFFFAOYSA-N
MW325.46 g/mol
LogP1.11
Rot. Bonds11

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (PubChem CID 111280961) has the molecular formula C16H31N5O2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
PubChem CID111280961
Molecular FormulaC16H31N5O2
Molecular Weight325.46 g/mol
Exact Mass325.25
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCCCn1nc(C)cc1C
InChIInChI=1S/C16H31N5O2/c1-14-13-15(2)21(20-14)9-5-7-18-16(17-3)19-8-6-10-23-12-11-22-4/h13H,5-12H2,1-4H3,(H2,17,18,19)
InChIKeyKIKXGYRIJFZOQR-UHFFFAOYSA-N
XLogP1.11
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111278060
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111279840
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111279339
1-(3-cyclohexyloxypropyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280601
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111279338
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(2-methoxyethoxy)acetamide
CID 103601796
1-[2-(4-bromophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278524
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111280802
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111278924

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (CID 111280961) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCCOC)NCCCn1nc(C)cc1C.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The InChIKey is KIKXGYRIJFZOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O2/c1-14-13-15(2)21(20-14)9-5-7-18-16(17-3)19-8-6-10-23-12-11-22-4/h13H,5-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine has a molecular weight of 325.46 g/mol, XLogP of 1.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111280961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).