3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide

C12H26IN3O — CID 109382145

IUPAC3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\NCC)N(C)CC1CCOC1.I
InChIInChI=1S/C12H25N3O.HI/c1-4-7-14-12(13-5-2)15(3)9-11-6-8-16-10-11;/h11H,4-10H2,1-3H3,(H,13,14);1H
InChIKeyBCKVWEKYXNPIGG-UHFFFAOYSA-N
MW355.26 g/mol
LogP1.95
Rot. Bonds5

About 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide (PubChem CID 109382145) has the molecular formula C12H26IN3O and a molecular weight of 355.26 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide
PubChem CID109382145
Molecular FormulaC12H26IN3O
Molecular Weight355.26 g/mol
Exact Mass355.11
IUPAC Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\NCC)N(C)CC1CCOC1.I
InChIInChI=1S/C12H25N3O.HI/c1-4-7-14-12(13-5-2)15(3)9-11-6-8-16-10-11;/h11H,4-10H2,1-3H3,(H,13,14);1H
InChIKeyBCKVWEKYXNPIGG-UHFFFAOYSA-N
XLogP1.95
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-Methyl-3-(tetrahydro-3-furylmethyl)guanidine
CID 16760148
N-methyl-N'-[(oxolan-3-yl)methyl]guanidine hydrochloride
CID 139034323
3-Ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381969
3-Ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381970
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109382509
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109382510
3-Ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383351
3-Ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109383352
2-(2,2-Difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383398
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109383619
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109383620
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109383729

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide (CID 109382145) is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide is CCC/N=C(\NCC)N(C)CC1CCOC1.I.
What is the InChIKey of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide?
The InChIKey is BCKVWEKYXNPIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O.HI/c1-4-7-14-12(13-5-2)15(3)9-11-6-8-16-10-11;/h11H,4-10H2,1-3H3,(H,13,14);1H.
What are the key properties of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide?
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide has a molecular weight of 355.26 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide is sourced from PubChem (CID 109382145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).