1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide

C25H36IN3O2 — CID 111620237

IUPAC1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COC)c1)NCC1CCCOC1c1ccc(C)cc1.I
InChIInChI=1S/C25H35N3O2.HI/c1-4-26-25(27-16-20-7-5-8-21(15-20)18-29-3)28-17-23-9-6-14-30-24(23)22-12-10-19(2)11-13-22;/h5,7-8,10-13,15,23-24H,4,6,9,14,16-18H2,1-3H3,(H2,26,27,28);1H
InChIKeyDKYBCOJDJGBCOO-UHFFFAOYSA-N
MW537.49 g/mol
LogP4.98
Rot. Bonds8

About 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide

1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111620237) has the molecular formula C25H36IN3O2 and a molecular weight of 537.49 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
PubChem CID111620237
Molecular FormulaC25H36IN3O2
Molecular Weight537.49 g/mol
Exact Mass537.19
IUPAC Name1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COC)c1)NCC1CCCOC1c1ccc(C)cc1.I
InChIInChI=1S/C25H35N3O2.HI/c1-4-26-25(27-16-20-7-5-8-21(15-20)18-29-3)28-17-23-9-6-14-30-24(23)22-12-10-19(2)11-13-22;/h5,7-8,10-13,15,23-24H,4,6,9,14,16-18H2,1-3H3,(H2,26,27,28);1H
InChIKeyDKYBCOJDJGBCOO-UHFFFAOYSA-N
XLogP4.98
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 54.98
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-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111983571
4-[[[ethylamino-[[2-(4-methylphenyl)oxan-3-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111619672
1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111620282
1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111619919
N-ethyl-2-[[ethylamino-[[2-(4-methylphenyl)oxan-3-yl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111619883
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111624057
2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620804
1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940273
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620966
1-ethyl-2-(furan-2-ylmethyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110938907
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620469
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111878298

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (CID 111620237) is 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(COC)c1)NCC1CCCOC1c1ccc(C)cc1.I.
What is the InChIKey of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is DKYBCOJDJGBCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2.HI/c1-4-26-25(27-16-20-7-5-8-21(15-20)18-29-3)28-17-23-9-6-14-30-24(23)22-12-10-19(2)11-13-22;/h5,7-8,10-13,15,23-24H,4,6,9,14,16-18H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111620237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).