1-(cyclobutylmethyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C17H29IN4OS — CID 111721918

IUPAC1-(cyclobutylmethyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESCc1ccc(C(C/N=C(\N)NCC2CCC2)N2CCOCC2)s1.I
InChIInChI=1S/C17H28N4OS.HI/c1-13-5-6-16(23-13)15(21-7-9-22-10-8-21)12-20-17(18)19-11-14-3-2-4-14;/h5-6,14-15H,2-4,7-12H2,1H3,(H3,18,19,20);1H
InChIKeyYPXIATAOSHJZDN-UHFFFAOYSA-N
MW464.42 g/mol
LogP2.75
Rot. Bonds6

About 1-(cyclobutylmethyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

1-(cyclobutylmethyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111721918) has the molecular formula C17H29IN4OS and a molecular weight of 464.42 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
PubChem CID111721918
Molecular FormulaC17H29IN4OS
Molecular Weight464.42 g/mol
Exact Mass464.11
IUPAC Name1-(cyclobutylmethyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESCc1ccc(C(C/N=C(\N)NCC2CCC2)N2CCOCC2)s1.I
InChIInChI=1S/C17H28N4OS.HI/c1-13-5-6-16(23-13)15(21-7-9-22-10-8-21)12-20-17(18)19-11-14-3-2-4-14;/h5-6,14-15H,2-4,7-12H2,1H3,(H3,18,19,20);1H
InChIKeyYPXIATAOSHJZDN-UHFFFAOYSA-N
XLogP2.75
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 52.75
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-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-1-propylguanidine;hydroiodide
CID 111721916
1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111054850
2-(2-methylpropyl)-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111721957
1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111054851
1-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111966056
2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111721914
1-(3-methylphenyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 119142397
1-cyclohexyl-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111965913
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111721908
1-butyl-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111966077
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111966480
1-(cyclobutylmethyl)-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111029013

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111721918) is 1-(cyclobutylmethyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is Cc1ccc(C(C/N=C(\N)NCC2CCC2)N2CCOCC2)s1.I.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The InChIKey is YPXIATAOSHJZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS.HI/c1-13-5-6-16(23-13)15(21-7-9-22-10-8-21)12-20-17(18)19-11-14-3-2-4-14;/h5-6,14-15H,2-4,7-12H2,1H3,(H3,18,19,20);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 464.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111721918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).