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

C16H30IN5O2 — CID 111408858

IUPAC1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCCCOCC1CCCO1.I
InChIInChI=1S/C16H29N5O2.HI/c1-3-17-16(19-10-14-11-20-21(2)12-14)18-7-5-8-22-13-15-6-4-9-23-15;/h11-12,15H,3-10,13H2,1-2H3,(H2,17,18,19);1H
InChIKeyJSAOHNZIIOIKSQ-UHFFFAOYSA-N
MW451.35 g/mol
LogP1.68
Rot. Bonds9

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

1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111408858) has the molecular formula C16H30IN5O2 and a molecular weight of 451.35 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111408858
Molecular FormulaC16H30IN5O2
Molecular Weight451.35 g/mol
Exact Mass451.14
IUPAC Name1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCCCOCC1CCCO1.I
InChIInChI=1S/C16H29N5O2.HI/c1-3-17-16(19-10-14-11-20-21(2)12-14)18-7-5-8-22-13-15-6-4-9-23-15;/h11-12,15H,3-10,13H2,1-2H3,(H2,17,18,19);1H
InChIKeyJSAOHNZIIOIKSQ-UHFFFAOYSA-N
XLogP1.68
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 51.68
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-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407390
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111407216
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111967938
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111392231
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111655712
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407625
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111139347
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408372
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409415
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407667
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408373
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407673

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111408858) is 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(C)c1)NCCCOCC1CCCO1.I.
What is the InChIKey of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is JSAOHNZIIOIKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2.HI/c1-3-17-16(19-10-14-11-20-21(2)12-14)18-7-5-8-22-13-15-6-4-9-23-15;/h11-12,15H,3-10,13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 451.35 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111408858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).