1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide

C25H36IN3O2 — CID 111620945

IUPAC1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)COCc1ccccc1)NCC1CCOC1c1ccccc1.I
InChIInChI=1S/C25H35N3O2.HI/c1-3-26-25(27-16-20(2)18-29-19-21-10-6-4-7-11-21)28-17-23-14-15-30-24(23)22-12-8-5-9-13-22;/h4-13,20,23-24H,3,14-19H2,1-2H3,(H2,26,27,28);1H
InChIKeyGFCYRHFLNSICRP-UHFFFAOYSA-N
MW537.49 g/mol
LogP4.79
Rot. Bonds10

About 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide

1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111620945) has the molecular formula C25H36IN3O2 and a molecular weight of 537.49 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111620945
Molecular FormulaC25H36IN3O2
Molecular Weight537.49 g/mol
Exact Mass537.19
IUPAC Name1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)COCc1ccccc1)NCC1CCOC1c1ccccc1.I
InChIInChI=1S/C25H35N3O2.HI/c1-3-26-25(27-16-20(2)18-29-19-21-10-6-4-7-11-21)28-17-23-14-15-30-24(23)22-12-8-5-9-13-22;/h4-13,20,23-24H,3,14-19H2,1-2H3,(H2,26,27,28);1H
InChIKeyGFCYRHFLNSICRP-UHFFFAOYSA-N
XLogP4.79
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 54.79
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-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620804
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111189172
N-[2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927037
1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111849382
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620966
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620942
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 86770914
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620885
1-ethyl-2-(furan-2-ylmethyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 84585498
1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111620864
1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703780
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111712526

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide (CID 111620945) is 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)COCc1ccccc1)NCC1CCOC1c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is GFCYRHFLNSICRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2.HI/c1-3-26-25(27-16-20(2)18-29-19-21-10-6-4-7-11-21)28-17-23-14-15-30-24(23)22-12-8-5-9-13-22;/h4-13,20,23-24H,3,14-19H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111620945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).