1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C18H32ClIN4OS — CID 111702149

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCCC1)NCC(O)c1ccc(Cl)s1.I
InChIInChI=1S/C18H31ClN4OS.HI/c1-4-20-18(22-12-15(24)16-7-8-17(19)25-16)21-11-14(13(2)3)23-9-5-6-10-23;/h7-8,13-15,24H,4-6,9-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyIIUWDWSYMYUVHB-UHFFFAOYSA-N
MW514.91 g/mol
LogP3.73
Rot. Bonds8

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111702149) has the molecular formula C18H32ClIN4OS and a molecular weight of 514.91 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111702149
Molecular FormulaC18H32ClIN4OS
Molecular Weight514.91 g/mol
Exact Mass514.10
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCCC1)NCC(O)c1ccc(Cl)s1.I
InChIInChI=1S/C18H31ClN4OS.HI/c1-4-20-18(22-12-15(24)16-7-8-17(19)25-16)21-11-14(13(2)3)23-9-5-6-10-23;/h7-8,13-15,24H,4-6,9-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyIIUWDWSYMYUVHB-UHFFFAOYSA-N
XLogP3.73
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.91
LogP ≤ 53.73
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-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111702254
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111990094
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111502343
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111502234
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111501862
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111701747
1-ethyl-2-(2-methylpropyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111181002
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-cyclobutyl-3-ethylguanidine;hydroiodide
CID 119153667
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111702018
1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111495525
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-3-phenylpropyl]-3-ethylguanidine
CID 111702248
1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide
CID 119139270

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111702149) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCN/C(=N\CC(C(C)C)N1CCCC1)NCC(O)c1ccc(Cl)s1.I.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is IIUWDWSYMYUVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN4OS.HI/c1-4-20-18(22-12-15(24)16-7-8-17(19)25-16)21-11-14(13(2)3)23-9-5-6-10-23;/h7-8,13-15,24H,4-6,9-12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 514.91 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111702149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).