1,2-dimethyl-3-[(3-methyloxetan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide

C13H26IN3O — CID 109499141

IUPAC1,2-dimethyl-3-[(3-methyloxetan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC1(C)COC1.I
InChIInChI=1S/C13H25N3O.HI/c1-5-6-7-8-16(4)12(14-3)15-9-13(2)10-17-11-13;/h5H,1,6-11H2,2-4H3,(H,14,15);1H
InChIKeyFPYRFHSSQVRGSX-UHFFFAOYSA-N
MW367.28 g/mol
LogP2.11
Rot. Bonds6

About 1,2-dimethyl-3-[(3-methyloxetan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide

1,2-dimethyl-3-[(3-methyloxetan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109499141) has the molecular formula C13H26IN3O and a molecular weight of 367.28 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(3-methyloxetan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[(3-methyloxetan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
PubChem CID109499141
Molecular FormulaC13H26IN3O
Molecular Weight367.28 g/mol
Exact Mass367.11
IUPAC Name1,2-dimethyl-3-[(3-methyloxetan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC1(C)COC1.I
InChIInChI=1S/C13H25N3O.HI/c1-5-6-7-8-16(4)12(14-3)15-9-13(2)10-17-11-13;/h5H,1,6-11H2,2-4H3,(H,14,15);1H
InChIKeyFPYRFHSSQVRGSX-UHFFFAOYSA-N
XLogP2.11
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
CID 109483984
1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109497943
1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
CID 109483985
3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498005
3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499097
3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499293
3-[2-(dimethylamino)-2-methylpropyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499408
1,2-dimethyl-1-pent-4-enyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109496114
methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
CID 109496058
3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499166
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497350

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(3-methyloxetan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[(3-methyloxetan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide (CID 109499141) is 1,2-dimethyl-3-[(3-methyloxetan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[(3-methyloxetan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[(3-methyloxetan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCC1(C)COC1.I.
What is the InChIKey of 1,2-dimethyl-3-[(3-methyloxetan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is FPYRFHSSQVRGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O.HI/c1-5-6-7-8-16(4)12(14-3)15-9-13(2)10-17-11-13;/h5H,1,6-11H2,2-4H3,(H,14,15);1H.
What are the key properties of 1,2-dimethyl-3-[(3-methyloxetan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide?
1,2-dimethyl-3-[(3-methyloxetan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 367.28 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(3-methyloxetan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109499141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).