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

C17H36IN3O3 — CID 111648225

IUPAC2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOCC1CCOC1)NCCOCCC(C)C.I
InChIInChI=1S/C17H35N3O3.HI/c1-15(2)5-10-21-12-8-20-17(18-3)19-7-4-9-22-13-16-6-11-23-14-16;/h15-16H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyREICKPWQHHRZEC-UHFFFAOYSA-N
MW457.40 g/mol
LogP2.28
Rot. Bonds12

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

2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111648225) has the molecular formula C17H36IN3O3 and a molecular weight of 457.40 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111648225
Molecular FormulaC17H36IN3O3
Molecular Weight457.40 g/mol
Exact Mass457.18
IUPAC Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOCC1CCOC1)NCCOCCC(C)C.I
InChIInChI=1S/C17H35N3O3.HI/c1-15(2)5-10-21-12-8-20-17(18-3)19-7-4-9-22-13-16-6-11-23-14-16;/h15-16H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyREICKPWQHHRZEC-UHFFFAOYSA-N
XLogP2.28
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 52.28
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-(2-ethoxyethyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645564
1-ethyl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645237
1-(3-methoxypropyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647528
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646605
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647514
1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111773175
methyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111645665
2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111773344
1-(2-butoxyethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644024
1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111773916
1-[3-(diethylamino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645218
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648383

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 111648225) is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(/NCCCOCC1CCOC1)NCCOCCC(C)C.I.
What is the InChIKey of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is REICKPWQHHRZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O3.HI/c1-15(2)5-10-21-12-8-20-17(18-3)19-7-4-9-22-13-16-6-11-23-14-16;/h15-16H,4-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 2.28, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111648225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).