1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C23H34IN3O2 — CID 111224826

IUPAC1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1COCc1ccccc1)NCCCOCC.I
InChIInChI=1S/C23H33N3O2.HI/c1-3-24-23(25-15-10-16-27-4-2)26-17-21-13-8-9-14-22(21)19-28-18-20-11-6-5-7-12-20;/h5-9,11-14H,3-4,10,15-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyNFIDZWZCMZRCQX-UHFFFAOYSA-N
MW511.45 g/mol
LogP4.50
Rot. Bonds12

About 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111224826) has the molecular formula C23H34IN3O2 and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111224826
Molecular FormulaC23H34IN3O2
Molecular Weight511.45 g/mol
Exact Mass511.17
IUPAC Name1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1COCc1ccccc1)NCCCOCC.I
InChIInChI=1S/C23H33N3O2.HI/c1-3-24-23(25-15-10-16-27-4-2)26-17-21-13-8-9-14-22(21)19-28-18-20-11-6-5-7-12-20;/h5-9,11-14H,3-4,10,15-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyNFIDZWZCMZRCQX-UHFFFAOYSA-N
XLogP4.50
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-ethoxyethyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111896537
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111404069
1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111222302
1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110964508
1-(4-ethoxybutyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264882
2-[(2-ethoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222241
1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852210
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110971619
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111280700
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945264
1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111881411
2-benzyl-1-(2-ethoxyethyl)-3-ethylguanidine
CID 110954950

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111224826) is 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1COCc1ccccc1)NCCCOCC.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NFIDZWZCMZRCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2.HI/c1-3-24-23(25-15-10-16-27-4-2)26-17-21-13-8-9-14-22(21)19-28-18-20-11-6-5-7-12-20;/h5-9,11-14H,3-4,10,15-19H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 4.50, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111224826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).