2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide

C14H28IN5O — CID 111026934

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/CCCn1nc(C)cc1C.I
InChIInChI=1S/C14H27N5O.HI/c1-4-20-10-6-8-17-14(15)16-7-5-9-19-13(3)11-12(2)18-19;/h11H,4-10H2,1-3H3,(H3,15,16,17);1H
InChIKeySXAQGLKPDYMVOX-UHFFFAOYSA-N
MW409.32 g/mol
LogP1.84
Rot. Bonds9

About 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide (PubChem CID 111026934) has the molecular formula C14H28IN5O and a molecular weight of 409.32 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
PubChem CID111026934
Molecular FormulaC14H28IN5O
Molecular Weight409.32 g/mol
Exact Mass409.13
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/CCCn1nc(C)cc1C.I
InChIInChI=1S/C14H27N5O.HI/c1-4-20-10-6-8-17-14(15)16-7-5-9-19-13(3)11-12(2)18-19;/h11H,4-10H2,1-3H3,(H3,15,16,17);1H
InChIKeySXAQGLKPDYMVOX-UHFFFAOYSA-N
XLogP1.84
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 51.84
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 110914283
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111279840
1-[2-(2-butoxyethoxy)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111499485
2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine
CID 111032840
1-(2-ethoxyethyl)-3,5-dimethylpyrazole
CID 15154386
2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111079696
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111280961
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine
CID 111084645
1-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111071289
2-(3-ethoxypropyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026847
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide (CID 111026934) is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide is CCOCCCN/C(N)=N/CCCn1nc(C)cc1C.I.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
The InChIKey is SXAQGLKPDYMVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O.HI/c1-4-20-10-6-8-17-14(15)16-7-5-9-19-13(3)11-12(2)18-19;/h11H,4-10H2,1-3H3,(H3,15,16,17);1H.
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide has a molecular weight of 409.32 g/mol, XLogP of 1.84, 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-(3-ethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111026934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).