1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C16H29IN4OS — CID 111899058

IUPAC1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(CCOC)C1CC1)NCc1ccc(C)s1.I
InChIInChI=1S/C16H28N4OS.HI/c1-13-4-7-15(22-13)12-19-16(17-2)18-8-9-20(10-11-21-3)14-5-6-14;/h4,7,14H,5-6,8-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyYYJSPPPFNRFAKK-UHFFFAOYSA-N
MW452.41 g/mol
LogP2.45
Rot. Bonds9

About 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111899058) has the molecular formula C16H29IN4OS and a molecular weight of 452.41 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111899058
Molecular FormulaC16H29IN4OS
Molecular Weight452.41 g/mol
Exact Mass452.11
IUPAC Name1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(CCOC)C1CC1)NCc1ccc(C)s1.I
InChIInChI=1S/C16H28N4OS.HI/c1-13-4-7-15(22-13)12-19-16(17-2)18-8-9-20(10-11-21-3)14-5-6-14;/h4,7,14H,5-6,8-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyYYJSPPPFNRFAKK-UHFFFAOYSA-N
XLogP2.45
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 52.45
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-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898778
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941146
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552732
1-(2-cyclopropylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111604539
1-[2-(4-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111196783
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 111270616
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110982416
1-butyl-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine
CID 111149772
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine
CID 111380469
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394243
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588606
1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine
CID 111883087

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111899058) is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCN(CCOC)C1CC1)NCc1ccc(C)s1.I.
What is the InChIKey of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is YYJSPPPFNRFAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS.HI/c1-13-4-7-15(22-13)12-19-16(17-2)18-8-9-20(10-11-21-3)14-5-6-14;/h4,7,14H,5-6,8-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 452.41 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111899058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).