2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide

C14H26IN3O2 — CID 111643241

IUPAC2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCCCOCC1CCOCC1.I
InChIInChI=1S/C14H25N3O2.HI/c1-3-7-16-14(15-2)17-8-4-9-19-12-13-5-10-18-11-6-13;/h1,13H,4-12H2,2H3,(H2,15,16,17);1H
InChIKeyMKNMJRUSUNKDID-UHFFFAOYSA-N
MW395.29 g/mol
LogP1.24
Rot. Bonds7

About 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 111643241) has the molecular formula C14H26IN3O2 and a molecular weight of 395.29 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide
PubChem CID111643241
Molecular FormulaC14H26IN3O2
Molecular Weight395.29 g/mol
Exact Mass395.11
IUPAC Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCCCOCC1CCOCC1.I
InChIInChI=1S/C14H25N3O2.HI/c1-3-7-16-14(15-2)17-8-4-9-19-12-13-5-10-18-11-6-13;/h1,13H,4-12H2,2H3,(H2,15,16,17);1H
InChIKeyMKNMJRUSUNKDID-UHFFFAOYSA-N
XLogP1.24
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-cyclopentylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642003
1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643701
1-[3-(dimethylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643659
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-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644525
methyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111644126
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111641989
1-ethyl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645237
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644896
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642764

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide (CID 111643241) is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N\C)NCCCOCC1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is MKNMJRUSUNKDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2.HI/c1-3-7-16-14(15-2)17-8-4-9-19-12-13-5-10-18-11-6-13;/h1,13H,4-12H2,2H3,(H2,15,16,17);1H.
What are the key properties of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide?
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 395.29 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111643241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).