1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide

C24H34IN3O2 — CID 111340914

IUPAC1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NCCc1ccccc1OC.I
InChIInChI=1S/C24H33N3O2.HI/c1-3-25-23(26-16-13-20-9-7-8-12-22(20)28-2)27-19-24(14-17-29-18-15-24)21-10-5-4-6-11-21;/h4-12H,3,13-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyYFGINGOHXYQAND-UHFFFAOYSA-N
MW523.46 g/mol
LogP4.16
Rot. Bonds8

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

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111340914) has the molecular formula C24H34IN3O2 and a molecular weight of 523.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111340914
Molecular FormulaC24H34IN3O2
Molecular Weight523.46 g/mol
Exact Mass523.17
IUPAC Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NCCc1ccccc1OC.I
InChIInChI=1S/C24H33N3O2.HI/c1-3-25-23(26-16-13-20-9-7-8-12-22(20)28-2)27-19-24(14-17-29-18-15-24)21-10-5-4-6-11-21;/h4-12H,3,13-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyYFGINGOHXYQAND-UHFFFAOYSA-N
XLogP4.16
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111785259
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111230819
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111965714
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111830715
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111356639
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111410899
1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111869800
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111213029
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198438
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111629375
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111340698
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111888791

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111340914) is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2)CCOCC1)NCCc1ccccc1OC.I.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is YFGINGOHXYQAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2.HI/c1-3-25-23(26-16-13-20-9-7-8-12-22(20)28-2)27-19-24(14-17-29-18-15-24)21-10-5-4-6-11-21;/h4-12H,3,13-19H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 523.46 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111340914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).