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

C20H34IN3O2 — CID 111608400

IUPAC1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCC1(c2ccccc2)CCOCC1.I
InChIInChI=1S/C20H33N3O2.HI/c1-5-21-18(22-15-19(2,3)24-4)23-16-20(11-13-25-14-12-20)17-9-7-6-8-10-17;/h6-10H,5,11-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyNIYAGSZCZLFILJ-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.33
Rot. Bonds7

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

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111608400) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111608400
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC Name1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCC1(c2ccccc2)CCOCC1.I
InChIInChI=1S/C20H33N3O2.HI/c1-5-21-18(22-15-19(2,3)24-4)23-16-20(11-13-25-14-12-20)17-9-7-6-8-10-17;/h6-10H,5,11-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyNIYAGSZCZLFILJ-UHFFFAOYSA-N
XLogP3.33
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.33
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

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111606558
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111608436
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111266997
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111663340
1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111869800
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111903023
1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850688
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664631
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111635100
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111607614

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111608400) is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)OC)NCC1(c2ccccc2)CCOCC1.I.
What is the InChIKey of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is NIYAGSZCZLFILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-5-21-18(22-15-19(2,3)24-4)23-16-20(11-13-25-14-12-20)17-9-7-6-8-10-17;/h6-10H,5,11-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111608400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).