1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

C21H30IN5O2 — CID 111964478

IUPAC1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(N2CCOC(C)C2)c1)NCc1ccccc1OC.I
InChIInChI=1S/C21H29N5O2.HI/c1-16-15-26(10-11-28-16)20-12-17(8-9-23-20)13-24-21(22-2)25-14-18-6-4-5-7-19(18)27-3;/h4-9,12,16H,10-11,13-15H2,1-3H3,(H2,22,24,25);1H
InChIKeyVKNFGXZFZPIWIO-UHFFFAOYSA-N
MW511.41 g/mol
LogP2.80
Rot. Bonds6

About 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111964478) has the molecular formula C21H30IN5O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111964478
Molecular FormulaC21H30IN5O2
Molecular Weight511.41 g/mol
Exact Mass511.14
IUPAC Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(N2CCOC(C)C2)c1)NCc1ccccc1OC.I
InChIInChI=1S/C21H29N5O2.HI/c1-16-15-26(10-11-28-16)20-12-17(8-9-23-20)13-24-21(22-2)25-14-18-6-4-5-7-19(18)27-3;/h4-9,12,16H,10-11,13-15H2,1-3H3,(H2,22,24,25);1H
InChIKeyVKNFGXZFZPIWIO-UHFFFAOYSA-N
XLogP2.80
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
CID 111964479
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111218236
2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980776
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217121
1-cyclopentyl-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
CID 111964017
2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111964972
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111964100
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848032
2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111965254
1-(3-indol-1-ylpropyl)-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
CID 111964925
2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-octan-2-ylguanidine
CID 111964453
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216671

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111964478) is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccnc(N2CCOC(C)C2)c1)NCc1ccccc1OC.I.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is VKNFGXZFZPIWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.HI/c1-16-15-26(10-11-28-16)20-12-17(8-9-23-20)13-24-21(22-2)25-14-18-6-4-5-7-19(18)27-3;/h4-9,12,16H,10-11,13-15H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 511.41 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111964478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).