2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C25H37IN4O2 — CID 111313625

IUPAC2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1COCc1ccccc1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C25H36N4O2.HI/c1-25(2,29-13-15-30-16-14-29)20-28-24(26-3)27-17-22-11-7-8-12-23(22)19-31-18-21-9-5-4-6-10-21;/h4-12H,13-20H2,1-3H3,(H2,26,27,28);1H
InChIKeyRFDKKRCKBVCGSQ-UHFFFAOYSA-N
MW552.50 g/mol
LogP3.80
Rot. Bonds9

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

2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111313625) has the molecular formula C25H37IN4O2 and a molecular weight of 552.50 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111313625
Molecular FormulaC25H37IN4O2
Molecular Weight552.50 g/mol
Exact Mass552.20
IUPAC Name2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1COCc1ccccc1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C25H36N4O2.HI/c1-25(2,29-13-15-30-16-14-29)20-28-24(26-3)27-17-22-11-7-8-12-23(22)19-31-18-21-9-5-4-6-10-21;/h4-12H,13-20H2,1-3H3,(H2,26,27,28);1H
InChIKeyRFDKKRCKBVCGSQ-UHFFFAOYSA-N
XLogP3.80
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.50
LogP ≤ 53.80
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-methyl-2-morpholin-4-ylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111315332
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111964812
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111315710
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111266075
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(naphthalen-1-ylmethyl)guanidine
CID 111313996
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111313925
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313629
1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111619338
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314748
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111315747
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111315684
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 111314857

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111313625) is 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1COCc1ccccc1)NCC(C)(C)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is RFDKKRCKBVCGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2.HI/c1-25(2,29-13-15-30-16-14-29)20-28-24(26-3)27-17-22-11-7-8-12-23(22)19-31-18-21-9-5-4-6-10-21;/h4-12H,13-20H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 552.50 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111313625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).