2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C20H29IN4OS — CID 111027042

IUPAC2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC(c2cccs2)N2CCOCC2)c1.I
InChIInChI=1S/C20H28N4OS.HI/c1-15(2)16-5-3-6-17(13-16)23-20(21)22-14-18(19-7-4-12-26-19)24-8-10-25-11-9-24;/h3-7,12-13,15,18H,8-11,14H2,1-2H3,(H3,21,22,23);1H
InChIKeyZZPOKOSDMFMHIL-UHFFFAOYSA-N
MW500.45 g/mol
LogP4.29
Rot. Bonds6

About 2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111027042) has the molecular formula C20H29IN4OS and a molecular weight of 500.45 g/mol. Its IUPAC name is 2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111027042
Molecular FormulaC20H29IN4OS
Molecular Weight500.45 g/mol
Exact Mass500.11
IUPAC Name2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC(c2cccs2)N2CCOCC2)c1.I
InChIInChI=1S/C20H28N4OS.HI/c1-15(2)16-5-3-6-17(13-16)23-20(21)22-14-18(19-7-4-12-26-19)24-8-10-25-11-9-24;/h3-7,12-13,15,18H,8-11,14H2,1-2H3,(H3,21,22,23);1H
InChIKeyZZPOKOSDMFMHIL-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
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

2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111722071
2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111028105
1-(3,5-dimethylphenyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111027009
2-(4-methyl-2-morpholin-4-ylpentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111041525
1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111054791
2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111063127
2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 119142402
1-(3-methylphenyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 119142397
2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111096065
2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111099907
2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine
CID 110925404
2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide
CID 110916922

Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111027042) is 2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/CC(c2cccs2)N2CCOCC2)c1.I.
What is the InChIKey of 2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is ZZPOKOSDMFMHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS.HI/c1-15(2)16-5-3-6-17(13-16)23-20(21)22-14-18(19-7-4-12-26-19)24-8-10-25-11-9-24;/h3-7,12-13,15,18H,8-11,14H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 500.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111027042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).