1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C22H31IN4O2 — CID 111216368

IUPAC1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCc1ccccc1N1CCOCC1.I
InChIInChI=1S/C22H30N4O2.HI/c1-3-23-22(25-17-19-9-5-7-11-21(19)27-2)24-16-18-8-4-6-10-20(18)26-12-14-28-15-13-26;/h4-11H,3,12-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyVNIJZZQHKUAYSZ-UHFFFAOYSA-N
MW510.42 g/mol
LogP3.41
Rot. Bonds7

About 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111216368) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111216368
Molecular FormulaC22H31IN4O2
Molecular Weight510.42 g/mol
Exact Mass510.15
IUPAC Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCc1ccccc1N1CCOCC1.I
InChIInChI=1S/C22H30N4O2.HI/c1-3-23-22(25-17-19-9-5-7-11-21(19)27-2)24-16-18-8-4-6-10-20(18)26-12-14-28-15-13-26;/h4-11H,3,12-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyVNIJZZQHKUAYSZ-UHFFFAOYSA-N
XLogP3.41
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 53.41
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-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111201241
1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555659
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111635340
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111249924
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111217759
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111265325
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374447
1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111151495
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111877253
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111954862
1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215389
N-ethyl-4-(2-methoxyphenyl)-N'-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111133563

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111216368) is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC)NCc1ccccc1N1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is VNIJZZQHKUAYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c1-3-23-22(25-17-19-9-5-7-11-21(19)27-2)24-16-18-8-4-6-10-20(18)26-12-14-28-15-13-26;/h4-11H,3,12-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111216368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).