1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

C21H37IN4O2 — CID 111935304

IUPAC1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1COC)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-17(2)13-20(25-9-11-27-12-10-25)15-24-21(22-3)23-14-18-7-5-6-8-19(18)16-26-4;/h5-8,17,20H,9-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyYLYWBWAQBPWAKZ-UHFFFAOYSA-N
MW504.46 g/mol
LogP2.86
Rot. Bonds9

About 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (PubChem CID 111935304) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
PubChem CID111935304
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC Name1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1COC)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-17(2)13-20(25-9-11-27-12-10-25)15-24-21(22-3)23-14-18-7-5-6-8-19(18)16-26-4;/h5-8,17,20H,9-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyYLYWBWAQBPWAKZ-UHFFFAOYSA-N
XLogP2.86
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 52.86
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-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111266471
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935488
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111936059
1-benzyl-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110954790
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111935526
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111935527
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 109406818
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006584
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111682384
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111936135
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111935160
1-[(3-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111876493

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (CID 111935304) is 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is C/N=C(/NCc1ccccc1COC)NCC(CC(C)C)N1CCOCC1.I.
What is the InChIKey of 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The InChIKey is YLYWBWAQBPWAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-17(2)13-20(25-9-11-27-12-10-25)15-24-21(22-3)23-14-18-7-5-6-8-19(18)16-26-4;/h5-8,17,20H,9-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111935304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).