2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C21H30IN5O — CID 110968105

IUPAC2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCC(c1cccc(C)c1)N1CCOCC1.I
InChIInChI=1S/C21H29N5O.HI/c1-17-6-5-7-18(14-17)20(26-10-12-27-13-11-26)16-25-21(22-2)24-15-19-8-3-4-9-23-19;/h3-9,14,20H,10-13,15-16H2,1-2H3,(H2,22,24,25);1H
InChIKeyLBFDHBXXLZBKGZ-UHFFFAOYSA-N
MW495.41 g/mol
LogP2.75
Rot. Bonds6

About 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110968105) has the molecular formula C21H30IN5O and a molecular weight of 495.41 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110968105
Molecular FormulaC21H30IN5O
Molecular Weight495.41 g/mol
Exact Mass495.15
IUPAC Name2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCC(c1cccc(C)c1)N1CCOCC1.I
InChIInChI=1S/C21H29N5O.HI/c1-17-6-5-7-18(14-17)20(26-10-12-27-13-11-26)16-25-21(22-2)24-15-19-8-3-4-9-23-19;/h3-9,14,20H,10-13,15-16H2,1-2H3,(H2,22,24,25);1H
InChIKeyLBFDHBXXLZBKGZ-UHFFFAOYSA-N
XLogP2.75
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 52.75
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

2-methyl-1-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969757
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258202
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111360106
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893378
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111054870
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013655
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111877173
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394138
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193780
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111183268
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586631
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111311960

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110968105) is 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccccn1)NCC(c1cccc(C)c1)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is LBFDHBXXLZBKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O.HI/c1-17-6-5-7-18(14-17)20(26-10-12-27-13-11-26)16-25-21(22-2)24-15-19-8-3-4-9-23-19;/h3-9,14,20H,10-13,15-16H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 495.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110968105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).