1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C21H38IN5OS — CID 109477247

IUPAC1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCc1csc(N2CCCC2)n1.I
InChIInChI=1S/C21H37N5OS.HI/c1-2-22-19(24-17-21(11-15-27)9-4-3-5-10-21)23-12-8-18-16-28-20(25-18)26-13-6-7-14-26;/h16,27H,2-15,17H2,1H3,(H2,22,23,24);1H
InChIKeyZSVXZFCVJUBSRU-UHFFFAOYSA-N
MW535.54 g/mol
LogP3.79
Rot. Bonds9

About 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 109477247) has the molecular formula C21H38IN5OS and a molecular weight of 535.54 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID109477247
Molecular FormulaC21H38IN5OS
Molecular Weight535.54 g/mol
Exact Mass535.18
IUPAC Name1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCc1csc(N2CCCC2)n1.I
InChIInChI=1S/C21H37N5OS.HI/c1-2-22-19(24-17-21(11-15-27)9-4-3-5-10-21)23-12-8-18-16-28-20(25-18)26-13-6-7-14-26;/h16,27H,2-15,17H2,1H3,(H2,22,23,24);1H
InChIKeyZSVXZFCVJUBSRU-UHFFFAOYSA-N
XLogP3.79
TPSA72.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.54
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 109477617
1-ethyl-2-propyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111829034
1-ethyl-2-(3-methylbutyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111826407
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111830456
1-ethyl-2-(3-methoxypropyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111826343
1-ethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109472655
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477303
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111825917
1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477432
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine
CID 109477404
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 109477588
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-propylguanidine
CID 109477756

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 109477247) is 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1(CCO)CCCCC1)NCCc1csc(N2CCCC2)n1.I.
What is the InChIKey of 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is ZSVXZFCVJUBSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5OS.HI/c1-2-22-19(24-17-21(11-15-27)9-4-3-5-10-21)23-12-8-18-16-28-20(25-18)26-13-6-7-14-26;/h16,27H,2-15,17H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 535.54 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109477247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).