1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide

C20H32IN3O — CID 109382237

IUPAC1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide
SMILESC/N=C(/NC1CC1c1ccc(C(C)C)cc1)N(C)CC1CCOC1.I
InChIInChI=1S/C20H31N3O.HI/c1-14(2)16-5-7-17(8-6-16)18-11-19(18)22-20(21-3)23(4)12-15-9-10-24-13-15;/h5-8,14-15,18-19H,9-13H2,1-4H3,(H,21,22);1H
InChIKeyKGDVEWGVBKJSHP-UHFFFAOYSA-N
MW457.40 g/mol
LogP3.83
Rot. Bonds5

About 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide (PubChem CID 109382237) has the molecular formula C20H32IN3O and a molecular weight of 457.40 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide
PubChem CID109382237
Molecular FormulaC20H32IN3O
Molecular Weight457.40 g/mol
Exact Mass457.16
IUPAC Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide
SMILESC/N=C(/NC1CC1c1ccc(C(C)C)cc1)N(C)CC1CCOC1.I
InChIInChI=1S/C20H31N3O.HI/c1-14(2)16-5-7-17(8-6-16)18-11-19(18)22-20(21-3)23(4)12-15-9-10-24-13-15;/h5-8,14-15,18-19H,9-13H2,1-4H3,(H,21,22);1H
InChIKeyKGDVEWGVBKJSHP-UHFFFAOYSA-N
XLogP3.83
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 53.83
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-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381406
1,2-dimethyl-3-(2-methylcyclopropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109381536
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 109383243
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 109383449
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 109383025
3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386509
trans-(1R,2R)-N-[[(3R)-oxolan-3-yl]methyl]-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 129377935
3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383753
1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385180
3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385481
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 109385890
2-ethyl-1-methyl-3-(2-methylcyclopropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384235

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide (CID 109382237) is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide is C/N=C(/NC1CC1c1ccc(C(C)C)cc1)N(C)CC1CCOC1.I.
What is the InChIKey of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide?
The InChIKey is KGDVEWGVBKJSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O.HI/c1-14(2)16-5-7-17(8-6-16)18-11-19(18)22-20(21-3)23(4)12-15-9-10-24-13-15;/h5-8,14-15,18-19H,9-13H2,1-4H3,(H,21,22);1H.
What are the key properties of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide?
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide is sourced from PubChem (CID 109382237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).