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

C25H36IN3O3 — CID 111214550

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C25H35N3O3.HI/c1-4-26-25(27-15-14-19-12-13-22(29-2)23(17-19)30-3)28-18-21-11-8-16-31-24(21)20-9-6-5-7-10-20;/h5-7,9-10,12-13,17,21,24H,4,8,11,14-16,18H2,1-3H3,(H2,26,27,28);1H
InChIKeyALXJRQWLAXKGHH-UHFFFAOYSA-N
MW553.49 g/mol
LogP4.59
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111214550) has the molecular formula C25H36IN3O3 and a molecular weight of 553.49 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111214550
Molecular FormulaC25H36IN3O3
Molecular Weight553.49 g/mol
Exact Mass553.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C25H35N3O3.HI/c1-4-26-25(27-15-14-19-12-13-22(29-2)23(17-19)30-3)28-18-21-11-8-16-31-24(21)20-9-6-5-7-10-20;/h5-7,9-10,12-13,17,21,24H,4,8,11,14-16,18H2,1-3H3,(H2,26,27,28);1H
InChIKeyALXJRQWLAXKGHH-UHFFFAOYSA-N
XLogP4.59
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.49
LogP ≤ 54.59
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620802
1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111149793
N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927786
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111139283
2-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110992684
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111401001
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111651998
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111214164
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 86770911
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111075109

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (CID 111214550) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCOC1c1ccccc1)NCCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is ALXJRQWLAXKGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3.HI/c1-4-26-25(27-15-14-19-12-13-22(29-2)23(17-19)30-3)28-18-21-11-8-16-31-24(21)20-9-6-5-7-10-20;/h5-7,9-10,12-13,17,21,24H,4,8,11,14-16,18H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 553.49 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111214550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).