1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C17H32IN5O2 — CID 111407390

IUPAC1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)NCCc1cnn(C)c1.I
InChIInChI=1S/C17H31N5O2.HI/c1-3-18-17(20-9-7-15-12-21-22(2)13-15)19-8-5-10-23-14-16-6-4-11-24-16;/h12-13,16H,3-11,14H2,1-2H3,(H2,18,19,20);1H
InChIKeyKYPMIJQKNOITCM-UHFFFAOYSA-N
MW465.38 g/mol
LogP1.72
Rot. Bonds10

About 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111407390) has the molecular formula C17H32IN5O2 and a molecular weight of 465.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111407390
Molecular FormulaC17H32IN5O2
Molecular Weight465.38 g/mol
Exact Mass465.16
IUPAC Name1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)NCCc1cnn(C)c1.I
InChIInChI=1S/C17H31N5O2.HI/c1-3-18-17(20-9-7-15-12-21-22(2)13-15)19-8-5-10-23-14-16-6-4-11-24-16;/h12-13,16H,3-11,14H2,1-2H3,(H2,18,19,20);1H
InChIKeyKYPMIJQKNOITCM-UHFFFAOYSA-N
XLogP1.72
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 51.72
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408858
1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111840273
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111139347
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409588
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111407562
1-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647254
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111655712
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111409332
1-(2-ethoxyethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407644
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409684
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409462

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111407390) is 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCCO1)NCCc1cnn(C)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is KYPMIJQKNOITCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2.HI/c1-3-18-17(20-9-7-15-12-21-22(2)13-15)19-8-5-10-23-14-16-6-4-11-24-16;/h12-13,16H,3-11,14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111407390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).