1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide

C23H30IN3O3 — CID 109418163

IUPAC1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCC1(c2ccc3c(c2)OCO3)CC1.I
InChIInChI=1S/C23H29N3O3.HI/c1-3-24-21(25-14-22(2,27)17-7-5-4-6-8-17)26-15-23(11-12-23)18-9-10-19-20(13-18)29-16-28-19;/h4-10,13,27H,3,11-12,14-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyVQFYNZCILCGNKT-UHFFFAOYSA-N
MW523.42 g/mol
LogP3.53
Rot. Bonds7

About 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide

1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109418163) has the molecular formula C23H30IN3O3 and a molecular weight of 523.42 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
PubChem CID109418163
Molecular FormulaC23H30IN3O3
Molecular Weight523.42 g/mol
Exact Mass523.13
IUPAC Name1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCC1(c2ccc3c(c2)OCO3)CC1.I
InChIInChI=1S/C23H29N3O3.HI/c1-3-24-21(25-14-22(2,27)17-7-5-4-6-8-17)26-15-23(11-12-23)18-9-10-19-20(13-18)29-16-28-19;/h4-10,13,27H,3,11-12,14-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyVQFYNZCILCGNKT-UHFFFAOYSA-N
XLogP3.53
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.42
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655354
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111608436
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111957688
1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570973
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655085
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111656197
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940782
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941369
2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672813
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine
CID 111903099
1-[(1-cyclopropylcyclobutyl)methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418258

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (CID 109418163) is 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NCC1(c2ccc3c(c2)OCO3)CC1.I.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is VQFYNZCILCGNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3.HI/c1-3-24-21(25-14-22(2,27)17-7-5-4-6-8-17)26-15-23(11-12-23)18-9-10-19-20(13-18)29-16-28-19;/h4-10,13,27H,3,11-12,14-16H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 523.42 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109418163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).