1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide

C13H29IN4O — CID 111782721

IUPAC1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCC1(N(C)C)CCOCC1.I
InChIInChI=1S/C13H28N4O.HI/c1-5-8-15-12(14-2)16-11-13(17(3)4)6-9-18-10-7-13;/h5-11H2,1-4H3,(H2,14,15,16);1H
InChIKeyKBZXOEMWEICGSQ-UHFFFAOYSA-N
MW384.31 g/mol
LogP1.29
Rot. Bonds5

About 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide

1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide (PubChem CID 111782721) has the molecular formula C13H29IN4O and a molecular weight of 384.31 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
PubChem CID111782721
Molecular FormulaC13H29IN4O
Molecular Weight384.31 g/mol
Exact Mass384.14
IUPAC Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCC1(N(C)C)CCOCC1.I
InChIInChI=1S/C13H28N4O.HI/c1-5-8-15-12(14-2)16-11-13(17(3)4)6-9-18-10-7-13;/h5-11H2,1-4H3,(H2,14,15,16);1H
InChIKeyKBZXOEMWEICGSQ-UHFFFAOYSA-N
XLogP1.29
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111782808
1-cyclohexyl-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111779186
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111786478
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111781413
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111786178
2-methyl-1-propyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111836461
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111786313
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111781518
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111228344
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111786735
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 119146366
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine
CID 111225197

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide (CID 111782721) is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCC1(N(C)C)CCOCC1.I.
What is the InChIKey of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
The InChIKey is KBZXOEMWEICGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O.HI/c1-5-8-15-12(14-2)16-11-13(17(3)4)6-9-18-10-7-13;/h5-11H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide has a molecular weight of 384.31 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111782721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).