2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C19H30IN3O2S — CID 111627875

IUPAC2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc3c(c2)OCO3)CC1)NCCCCSC.I
InChIInChI=1S/C19H29N3O2S.HI/c1-3-20-18(21-10-4-5-11-25-2)22-13-19(8-9-19)15-6-7-16-17(12-15)24-14-23-16;/h6-7,12H,3-5,8-11,13-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyOLSQWBIYVJMIMN-UHFFFAOYSA-N
MW491.44 g/mol
LogP3.76
Rot. Bonds9

About 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111627875) has the molecular formula C19H30IN3O2S and a molecular weight of 491.44 g/mol. Its IUPAC name is 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111627875
Molecular FormulaC19H30IN3O2S
Molecular Weight491.44 g/mol
Exact Mass491.11
IUPAC Name2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc3c(c2)OCO3)CC1)NCCCCSC.I
InChIInChI=1S/C19H29N3O2S.HI/c1-3-20-18(21-10-4-5-11-25-2)22-13-19(8-9-19)15-6-7-16-17(12-15)24-14-23-16;/h6-7,12H,3-5,8-11,13-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyOLSQWBIYVJMIMN-UHFFFAOYSA-N
XLogP3.76
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629416
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941369
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111279845
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111629375
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178605
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229954
tert-butyl N-[2-[[N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885183
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111158600
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine
CID 111717940
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110989964
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405731
1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570973

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111627875) is 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\CC1(c2ccc3c(c2)OCO3)CC1)NCCCCSC.I.
What is the InChIKey of 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is OLSQWBIYVJMIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S.HI/c1-3-20-18(21-10-4-5-11-25-2)22-13-19(8-9-19)15-6-7-16-17(12-15)24-14-23-16;/h6-7,12H,3-5,8-11,13-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 491.44 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111627875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).