1-(4-ethylphenyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide

C22H31IN4O2 — CID 111084102

IUPAC1-(4-ethylphenyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/Cc2ccccc2OCCN2CCOCC2)cc1.I
InChIInChI=1S/C22H30N4O2.HI/c1-2-18-7-9-20(10-8-18)25-22(23)24-17-19-5-3-4-6-21(19)28-16-13-26-11-14-27-15-12-26;/h3-10H,2,11-17H2,1H3,(H3,23,24,25);1H
InChIKeyUHRDEMHQLMZURF-UHFFFAOYSA-N
MW510.42 g/mol
LogP3.50
Rot. Bonds8

About 1-(4-ethylphenyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide

1-(4-ethylphenyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111084102) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111084102
Molecular FormulaC22H31IN4O2
Molecular Weight510.42 g/mol
Exact Mass510.15
IUPAC Name1-(4-ethylphenyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/Cc2ccccc2OCCN2CCOCC2)cc1.I
InChIInChI=1S/C22H30N4O2.HI/c1-2-18-7-9-20(10-8-18)25-22(23)24-17-19-5-3-4-6-21(19)28-16-13-26-11-14-27-15-12-26;/h3-10H,2,11-17H2,1H3,(H3,23,24,25);1H
InChIKeyUHRDEMHQLMZURF-UHFFFAOYSA-N
XLogP3.50
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 53.50
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-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111084119
1,3-diethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110918578
1-cyclohexyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111084070
1-(3-ethoxypropyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111084097
N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111084138
N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111084139
1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propylguanidine
CID 111228035
1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417236
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111360924
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111946008
1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111085844
2-[(2-ethoxyphenyl)methyl]-1-phenylguanidine
CID 110918169

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethylphenyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111084102) is 1-(4-ethylphenyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethylphenyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide is CCc1ccc(N/C(N)=N/Cc2ccccc2OCCN2CCOCC2)cc1.I.
What is the InChIKey of 1-(4-ethylphenyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is UHRDEMHQLMZURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c1-2-18-7-9-20(10-8-18)25-22(23)24-17-19-5-3-4-6-21(19)28-16-13-26-11-14-27-15-12-26;/h3-10H,2,11-17H2,1H3,(H3,23,24,25);1H.
What are the key properties of 1-(4-ethylphenyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?
1-(4-ethylphenyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111084102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).