1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C19H30IN3O2S — CID 111529482

IUPAC1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)c1ccc2c(c1)OCO2)NC1CCC(SC)C1.I
InChIInChI=1S/C19H29N3O2S.HI/c1-19(2,13-5-8-16-17(9-13)24-12-23-16)11-21-18(20-3)22-14-6-7-15(10-14)25-4;/h5,8-9,14-15H,6-7,10-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyACLLAAFWCCPEDN-UHFFFAOYSA-N
MW491.44 g/mol
LogP3.76
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111529482) has the molecular formula C19H30IN3O2S and a molecular weight of 491.44 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111529482
Molecular FormulaC19H30IN3O2S
Molecular Weight491.44 g/mol
Exact Mass491.11
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)c1ccc2c(c1)OCO2)NC1CCC(SC)C1.I
InChIInChI=1S/C19H29N3O2S.HI/c1-19(2,13-5-8-16-17(9-13)24-12-23-16)11-21-18(20-3)22-14-6-7-15(10-14)25-4;/h5,8-9,14-15H,6-7,10-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyACLLAAFWCCPEDN-UHFFFAOYSA-N
XLogP3.76
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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': '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-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440194
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528120
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142490
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528345
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110934178
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529386
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111527920
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313770
1-cyclopropyl-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 110933882
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529102
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249538
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110933628

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111529482) is 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is C/N=C(\NCC(C)(C)c1ccc2c(c1)OCO2)NC1CCC(SC)C1.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is ACLLAAFWCCPEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S.HI/c1-19(2,13-5-8-16-17(9-13)24-12-23-16)11-21-18(20-3)22-14-6-7-15(10-14)25-4;/h5,8-9,14-15H,6-7,10-12H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 491.44 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111529482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).