1-ethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C25H37IN4O2 — CID 111690417

IUPAC1-ethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCc1ccccc1OC(C)(C)C.I
InChIInChI=1S/C25H36N4O2.HI/c1-5-26-24(28-19-21-8-6-7-9-23(21)31-25(2,3)4)27-18-20-10-12-22(13-11-20)29-14-16-30-17-15-29;/h6-13H,5,14-19H2,1-4H3,(H2,26,27,28);1H
InChIKeyWIBTUELMSVYJKE-UHFFFAOYSA-N
MW552.50 g/mol
LogP4.57
Rot. Bonds7

About 1-ethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111690417) has the molecular formula C25H37IN4O2 and a molecular weight of 552.50 g/mol. Its IUPAC name is 1-ethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111690417
Molecular FormulaC25H37IN4O2
Molecular Weight552.50 g/mol
Exact Mass552.20
IUPAC Name1-ethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCc1ccccc1OC(C)(C)C.I
InChIInChI=1S/C25H36N4O2.HI/c1-5-26-24(28-19-21-8-6-7-9-23(21)31-25(2,3)4)27-18-20-10-12-22(13-11-20)29-14-16-30-17-15-29;/h6-13H,5,14-19H2,1-4H3,(H2,26,27,28);1H
InChIKeyWIBTUELMSVYJKE-UHFFFAOYSA-N
XLogP4.57
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111359004
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111690991
2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110954495
1-ethyl-3-(furan-2-ylmethyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110937807
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111233485
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134132
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374725
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111175853
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374428
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111201241
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111216368
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690930

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111690417) is 1-ethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCc1ccccc1OC(C)(C)C.I.
What is the InChIKey of 1-ethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is WIBTUELMSVYJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2.HI/c1-5-26-24(28-19-21-8-6-7-9-23(21)31-25(2,3)4)27-18-20-10-12-22(13-11-20)29-14-16-30-17-15-29;/h6-13H,5,14-19H2,1-4H3,(H2,26,27,28);1H.
What are the key properties of 1-ethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 552.50 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111690417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).