1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C16H27IN4OS — CID 111529456

IUPAC1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)n1)NC1CCC(SC)C1.I
InChIInChI=1S/C16H26N4OS.HI/c1-4-17-16(20-12-8-9-14(10-12)22-3)18-11-13-6-5-7-15(19-13)21-2;/h5-7,12,14H,4,8-11H2,1-3H3,(H2,17,18,20);1H
InChIKeyURAKDKRAKJELOL-UHFFFAOYSA-N
MW450.39 g/mol
LogP3.05
Rot. Bonds6

About 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111529456) has the molecular formula C16H27IN4OS and a molecular weight of 450.39 g/mol. Its IUPAC name is 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111529456
Molecular FormulaC16H27IN4OS
Molecular Weight450.39 g/mol
Exact Mass450.10
IUPAC Name1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)n1)NC1CCC(SC)C1.I
InChIInChI=1S/C16H26N4OS.HI/c1-4-17-16(20-12-8-9-14(10-12)22-3)18-11-13-6-5-7-15(19-13)21-2;/h5-7,12,14H,4,8-11H2,1-3H3,(H2,17,18,20);1H
InChIKeyURAKDKRAKJELOL-UHFFFAOYSA-N
XLogP3.05
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 53.05
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-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530302
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530261
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317772
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529668
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111529862
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528549
1-ethyl-2-[(3-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530651
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111529633
N-ethyl-3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111528638
2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530751
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine
CID 110980703

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111529456) is 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)n1)NC1CCC(SC)C1.I.
What is the InChIKey of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is URAKDKRAKJELOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS.HI/c1-4-17-16(20-12-8-9-14(10-12)22-3)18-11-13-6-5-7-15(19-13)21-2;/h5-7,12,14H,4,8-11H2,1-3H3,(H2,17,18,20);1H.
What are the key properties of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 450.39 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111529456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).