2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C21H31IN4O3S — CID 111721908

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCC(c2ccc(C)s2)N2CCOCC2)cc1OC.I
InChIInChI=1S/C21H30N4O3S.HI/c1-15-4-7-20(29-15)17(25-8-10-28-11-9-25)14-24-21(22)23-13-16-5-6-18(26-2)19(12-16)27-3;/h4-7,12,17H,8-11,13-14H2,1-3H3,(H3,22,23,24);1H
InChIKeyUFOQWOBKHPFANR-UHFFFAOYSA-N
MW546.48 g/mol
LogP3.17
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111721908) has the molecular formula C21H31IN4O3S and a molecular weight of 546.48 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
PubChem CID111721908
Molecular FormulaC21H31IN4O3S
Molecular Weight546.48 g/mol
Exact Mass546.12
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCC(c2ccc(C)s2)N2CCOCC2)cc1OC.I
InChIInChI=1S/C21H30N4O3S.HI/c1-15-4-7-20(29-15)17(25-8-10-28-11-9-25)14-24-21(22)23-13-16-5-6-18(26-2)19(12-16)27-3;/h4-7,12,17H,8-11,13-14H2,1-3H3,(H3,22,23,24);1H
InChIKeyUFOQWOBKHPFANR-UHFFFAOYSA-N
XLogP3.17
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111721914
2-(2-methylpropyl)-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111721957
2-[(3,4-dimethoxyphenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111046046
2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-1-propylguanidine;hydroiodide
CID 111721916
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027191
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111054390
1-(cyclobutylmethyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111721918
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111028562
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111201709
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283547
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111061780
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111095727

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111721908) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCC(c2ccc(C)s2)N2CCOCC2)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The InChIKey is UFOQWOBKHPFANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S.HI/c1-15-4-7-20(29-15)17(25-8-10-28-11-9-25)14-24-21(22)23-13-16-5-6-18(26-2)19(12-16)27-3;/h4-7,12,17H,8-11,13-14H2,1-3H3,(H3,22,23,24);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 546.48 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111721908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).