1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C17H36IN3O3 — CID 111643701

IUPAC1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCCOC)NCCCOCC1CCOCC1.I
InChIInChI=1S/C17H35N3O3.HI/c1-18-17(19-9-4-3-5-11-21-2)20-10-6-12-23-15-16-7-13-22-14-8-16;/h16H,3-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyFPBZZNQRBIQRLL-UHFFFAOYSA-N
MW457.40 g/mol
LogP2.42
Rot. Bonds12

About 1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111643701) has the molecular formula C17H36IN3O3 and a molecular weight of 457.40 g/mol. Its IUPAC name is 1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111643701
Molecular FormulaC17H36IN3O3
Molecular Weight457.40 g/mol
Exact Mass457.18
IUPAC Name1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCCOC)NCCCOCC1CCOCC1.I
InChIInChI=1S/C17H35N3O3.HI/c1-18-17(19-9-4-3-5-11-21-2)20-10-6-12-23-15-16-7-13-22-14-8-16;/h16H,3-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyFPBZZNQRBIQRLL-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
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-methoxypropyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647528
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647514
1-[3-(dimethylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643659
1-(3-cyclopentylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642003
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111643241
methyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111644126
1-(5-methoxypentyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407502
1-(cyclooctylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642760
1-(2-butoxyethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644024
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642674
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111642363
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644896

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111643701) is 1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCCCOC)NCCCOCC1CCOCC1.I.
What is the InChIKey of 1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is FPBZZNQRBIQRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O3.HI/c1-18-17(19-9-4-3-5-11-21-2)20-10-6-12-23-15-16-7-13-22-14-8-16;/h16H,3-15H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 2.42, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111643701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).