1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide

C20H32IN3O3S — CID 111143201

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2OC)CCCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C20H31N3O3S.HI/c1-3-21-19(23-16-10-13-27(24,25)14-16)22-15-20(11-6-7-12-20)17-8-4-5-9-18(17)26-2;/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyJDJOSHACFFDCSL-UHFFFAOYSA-N
MW521.47 g/mol
LogP2.87
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide (PubChem CID 111143201) has the molecular formula C20H32IN3O3S and a molecular weight of 521.47 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide
PubChem CID111143201
Molecular FormulaC20H32IN3O3S
Molecular Weight521.47 g/mol
Exact Mass521.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2OC)CCCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C20H31N3O3S.HI/c1-3-21-19(23-16-10-13-27(24,25)14-16)22-15-20(11-6-7-12-20)17-8-4-5-9-18(17)26-2;/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyJDJOSHACFFDCSL-UHFFFAOYSA-N
XLogP2.87
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.47
LogP ≤ 52.87
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-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111143673
2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111140946
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]guanidine
CID 111141363
2-[[1-(4-bromophenyl)cyclopentyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792323
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
CID 111761102
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111868399
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide
CID 111761072
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111142324
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529083
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine
CID 110939240
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-3-prop-2-ynylguanidine
CID 111849179
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111142420

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide (CID 111143201) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2OC)CCCC1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide?
The InChIKey is JDJOSHACFFDCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S.HI/c1-3-21-19(23-16-10-13-27(24,25)14-16)22-15-20(11-6-7-12-20)17-8-4-5-9-18(17)26-2;/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide has a molecular weight of 521.47 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111143201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).