1-(4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide

C20H29IN4OS — CID 111029043

IUPAC1-(4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC(c2cccs2)N2CCC(C)CC2)cc1.I
InChIInChI=1S/C20H28N4OS.HI/c1-15-9-11-24(12-10-15)18(19-4-3-13-26-19)14-22-20(21)23-16-5-7-17(25-2)8-6-16;/h3-8,13,15,18H,9-12,14H2,1-2H3,(H3,21,22,23);1H
InChIKeyAGYQKQIEYXXHNH-UHFFFAOYSA-N
MW500.45 g/mol
LogP4.57
Rot. Bonds6

About 1-(4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide

1-(4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide (PubChem CID 111029043) has the molecular formula C20H29IN4OS and a molecular weight of 500.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
PubChem CID111029043
Molecular FormulaC20H29IN4OS
Molecular Weight500.45 g/mol
Exact Mass500.11
IUPAC Name1-(4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC(c2cccs2)N2CCC(C)CC2)cc1.I
InChIInChI=1S/C20H28N4OS.HI/c1-15-9-11-24(12-10-15)18(19-4-3-13-26-19)14-22-20(21)23-16-5-7-17(25-2)8-6-16;/h3-8,13,15,18H,9-12,14H2,1-2H3,(H3,21,22,23);1H
InChIKeyAGYQKQIEYXXHNH-UHFFFAOYSA-N
XLogP4.57
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 54.57
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-(2-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111029042
2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111029057
2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine
CID 111029058
1-(4-methylphenyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111029850
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine
CID 111028142
1-(4-methoxyphenyl)-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111028961
2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(4-methylphenyl)guanidine
CID 111722037
4-methoxy-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35577491
N'-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]morpholine-4-carboximidamide
CID 111029048
1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111805905
1-(4-methoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111096010
1-(4-methylphenyl)-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111086030

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide (CID 111029043) is 1-(4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC(c2cccs2)N2CCC(C)CC2)cc1.I.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
The InChIKey is AGYQKQIEYXXHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS.HI/c1-15-9-11-24(12-10-15)18(19-4-3-13-26-19)14-22-20(21)23-16-5-7-17(25-2)8-6-16;/h3-8,13,15,18H,9-12,14H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 1-(4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
1-(4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide has a molecular weight of 500.45 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111029043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).