3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide

C19H30IN3O — CID 109382653

IUPAC3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CC1c1ccccc1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H29N3O.HI/c1-3-20-19(22(2)13-15-9-10-23-14-15)21-12-17-11-18(17)16-7-5-4-6-8-16;/h4-8,15,17-18H,3,9-14H2,1-2H3,(H,20,21);1H
InChIKeyLWXRJEICRGGJRW-UHFFFAOYSA-N
MW443.37 g/mol
LogP3.34
Rot. Bonds6

About 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 109382653) has the molecular formula C19H30IN3O and a molecular weight of 443.37 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID109382653
Molecular FormulaC19H30IN3O
Molecular Weight443.37 g/mol
Exact Mass443.14
IUPAC Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CC1c1ccccc1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H29N3O.HI/c1-3-20-19(22(2)13-15-9-10-23-14-15)21-12-17-11-18(17)16-7-5-4-6-8-16;/h4-8,15,17-18H,3,9-14H2,1-2H3,(H,20,21);1H
InChIKeyLWXRJEICRGGJRW-UHFFFAOYSA-N
XLogP3.34
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 53.34
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

3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386804
3-ethyl-1-methyl-2-[(2-methylcyclohexyl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109383614
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109381993
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 109383405
3-ethyl-1-methyl-2-[4-(N-methylanilino)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384403
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381930
3-ethyl-2-[(4-ethylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386185
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-phenoxybutyl)guanidine;hydroiodide
CID 109381807
2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384820
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109386374
2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381910
3-ethyl-2-[(3-hydroxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383423

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 109382653) is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CC1c1ccccc1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is LWXRJEICRGGJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O.HI/c1-3-20-19(22(2)13-15-9-10-23-14-15)21-12-17-11-18(17)16-7-5-4-6-8-16;/h4-8,15,17-18H,3,9-14H2,1-2H3,(H,20,21);1H.
What are the key properties of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 443.37 g/mol, XLogP of 3.34, 6 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-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109382653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).