1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide

C16H23IN4O2 — CID 119154904

IUPAC1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ncccc1C)NCC(O)c1ccc(C)o1.I
InChIInChI=1S/C16H22N4O2.HI/c1-11-5-4-8-18-13(11)9-19-16(17-3)20-10-14(21)15-7-6-12(2)22-15;/h4-8,14,21H,9-10H2,1-3H3,(H2,17,19,20);1H
InChIKeyXKCXHCUGOJNGTA-UHFFFAOYSA-N
MW430.29 g/mol
LogP2.31
Rot. Bonds5

About 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide

1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 119154904) has the molecular formula C16H23IN4O2 and a molecular weight of 430.29 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID119154904
Molecular FormulaC16H23IN4O2
Molecular Weight430.29 g/mol
Exact Mass430.09
IUPAC Name1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ncccc1C)NCC(O)c1ccc(C)o1.I
InChIInChI=1S/C16H22N4O2.HI/c1-11-5-4-8-18-13(11)9-19-16(17-3)20-10-14(21)15-7-6-12(2)22-15;/h4-8,14,21H,9-10H2,1-3H3,(H2,17,19,20);1H
InChIKeyXKCXHCUGOJNGTA-UHFFFAOYSA-N
XLogP2.31
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 52.31
H-Bond Donors ≤ 53
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-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 119141610
1-[(5-bromothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141595
1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 119141589
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine
CID 119141556
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141563
2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-(2-phenylethyl)guanidine
CID 111787919
1-(3,3-diphenylpropyl)-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine
CID 111788227
1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)guanidine;hydroiodide
CID 119141537
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111788160
1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)guanidine
CID 119141538
1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine
CID 111788239
2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111787821

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide (CID 119154904) is 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ncccc1C)NCC(O)c1ccc(C)o1.I.
What is the InChIKey of 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is XKCXHCUGOJNGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.HI/c1-11-5-4-8-18-13(11)9-19-16(17-3)20-10-14(21)15-7-6-12(2)22-15;/h4-8,14,21H,9-10H2,1-3H3,(H2,17,19,20);1H.
What are the key properties of 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 430.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119154904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).