1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine

C24H33N3O3 — CID 111620802

IUPAC1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCOC1c1ccccc1)NCCc1cc(OC)ccc1OC
InChIInChI=1S/C24H33N3O3/c1-4-25-24(26-14-12-19-16-21(28-2)10-11-22(19)29-3)27-17-20-13-15-30-23(20)18-8-6-5-7-9-18/h5-11,16,20,23H,4,12-15,17H2,1-3H3,(H2,25,26,27)
InChIKeyZBZUPFPGKIWWIO-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.58
Rot. Bonds9

About 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine

1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine (PubChem CID 111620802) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine
PubChem CID111620802
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCOC1c1ccccc1)NCCc1cc(OC)ccc1OC
InChIInChI=1S/C24H33N3O3/c1-4-25-24(26-14-12-19-16-21(28-2)10-11-22(19)29-3)27-17-20-13-15-30-23(20)18-8-6-5-7-9-18/h5-11,16,20,23H,4,12-15,17H2,1-3H3,(H2,25,26,27)
InChIKeyZBZUPFPGKIWWIO-UHFFFAOYSA-N
XLogP3.58
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111214550
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620805
1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620920
1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620919
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111878298
1-ethyl-2-[(2-phenyloxolan-3-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111620814
1-cyclopentyl-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111791024
1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111149793
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 86770911
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620902
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249326
N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927786

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine (CID 111620802) is 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine is CCN/C(=N\CC1CCOC1c1ccccc1)NCCc1cc(OC)ccc1OC.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine?
The InChIKey is ZBZUPFPGKIWWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-4-25-24(26-14-12-19-16-21(28-2)10-11-22(19)29-3)27-17-20-13-15-30-23(20)18-8-6-5-7-9-18/h5-11,16,20,23H,4,12-15,17H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine?
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine has a molecular weight of 411.55 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine is sourced from PubChem (CID 111620802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).