2-methyl-1-[[2-(oxan-4-yloxy)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide

C16H23IN4O2 — CID 119160012

IUPAC2-methyl-1-[[2-(oxan-4-yloxy)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCc1ccnc(OC2CCOCC2)c1.I
InChIInChI=1S/C16H22N4O2.HI/c1-3-7-19-16(17-2)20-12-13-4-8-18-15(11-13)22-14-5-9-21-10-6-14;/h1,4,8,11,14H,5-7,9-10,12H2,2H3,(H2,17,19,20);1H
InChIKeyJUAPRLNTANZWMC-UHFFFAOYSA-N
MW430.29 g/mol
LogP1.56
Rot. Bonds5

About 2-methyl-1-[[2-(oxan-4-yloxy)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide

2-methyl-1-[[2-(oxan-4-yloxy)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 119160012) has the molecular formula C16H23IN4O2 and a molecular weight of 430.29 g/mol. Its IUPAC name is 2-methyl-1-[[2-(oxan-4-yloxy)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-(oxan-4-yloxy)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
PubChem CID119160012
Molecular FormulaC16H23IN4O2
Molecular Weight430.29 g/mol
Exact Mass430.09
IUPAC Name2-methyl-1-[[2-(oxan-4-yloxy)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCc1ccnc(OC2CCOCC2)c1.I
InChIInChI=1S/C16H22N4O2.HI/c1-3-7-19-16(17-2)20-12-13-4-8-18-15(11-13)22-14-5-9-21-10-6-14;/h1,4,8,11,14H,5-7,9-10,12H2,2H3,(H2,17,19,20);1H
InChIKeyJUAPRLNTANZWMC-UHFFFAOYSA-N
XLogP1.56
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 51.56
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[2-(oxan-4-yloxy)-4-pyridinyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide
CID 119146113
1-[(2-cyclobutyloxy-4-pyridinyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 86781351
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111049989
1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111093982
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315066
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954374
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977016
1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260178
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376083
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647152
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973205
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376084

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(oxan-4-yloxy)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-(oxan-4-yloxy)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide (CID 119160012) is 2-methyl-1-[[2-(oxan-4-yloxy)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-(oxan-4-yloxy)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-(oxan-4-yloxy)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N\C)NCc1ccnc(OC2CCOCC2)c1.I.
What is the InChIKey of 2-methyl-1-[[2-(oxan-4-yloxy)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is JUAPRLNTANZWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.HI/c1-3-7-19-16(17-2)20-12-13-4-8-18-15(11-13)22-14-5-9-21-10-6-14;/h1,4,8,11,14H,5-7,9-10,12H2,2H3,(H2,17,19,20);1H.
What are the key properties of 2-methyl-1-[[2-(oxan-4-yloxy)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
2-methyl-1-[[2-(oxan-4-yloxy)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 430.29 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(oxan-4-yloxy)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 119160012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).