1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide

C14H24ClIN4O2S — CID 119142199

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CN(C)CCO1)NCC(O)c1ccc(Cl)s1.I
InChIInChI=1S/C14H23ClN4O2S.HI/c1-16-14(17-7-10-9-19(2)5-6-21-10)18-8-11(20)12-3-4-13(15)22-12;/h3-4,10-11,20H,5-9H2,1-2H3,(H2,16,17,18);1H
InChIKeyMXMAOKWOVIPKCJ-UHFFFAOYSA-N
MW474.80 g/mol
LogP1.55
Rot. Bonds5

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 119142199) has the molecular formula C14H24ClIN4O2S and a molecular weight of 474.80 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
PubChem CID119142199
Molecular FormulaC14H24ClIN4O2S
Molecular Weight474.80 g/mol
Exact Mass474.04
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CN(C)CCO1)NCC(O)c1ccc(Cl)s1.I
InChIInChI=1S/C14H23ClN4O2S.HI/c1-16-14(17-7-10-9-19(2)5-6-21-10)18-8-11(20)12-3-4-13(15)22-12;/h3-4,10-11,20H,5-9H2,1-2H3,(H2,16,17,18);1H
InChIKeyMXMAOKWOVIPKCJ-UHFFFAOYSA-N
XLogP1.55
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.80
LogP ≤ 51.55
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-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine
CID 119142120
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158198
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
CID 119155046
1-(2-ethylbutyl)-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111891427
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111134903
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119154922
1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide
CID 119139270
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 119139318
1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 110934822
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172057
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 119142155
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111310021

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide (CID 119142199) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1CN(C)CCO1)NCC(O)c1ccc(Cl)s1.I.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is MXMAOKWOVIPKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O2S.HI/c1-16-14(17-7-10-9-19(2)5-6-21-10)18-8-11(20)12-3-4-13(15)22-12;/h3-4,10-11,20H,5-9H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 474.80 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119142199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).