1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide

C21H30IN3O3 — CID 111072870

IUPAC1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCOc1cccc(C/N=C(\N)Nc2cc(OCC)ccc2OCC)c1.I
InChIInChI=1S/C21H29N3O3.HI/c1-4-12-27-17-9-7-8-16(13-17)15-23-21(22)24-19-14-18(25-5-2)10-11-20(19)26-6-3;/h7-11,13-14H,4-6,12,15H2,1-3H3,(H3,22,23,24);1H
InChIKeyORDHDUWOGIPWST-UHFFFAOYSA-N
MW499.39 g/mol
LogP4.82
Rot. Bonds10

About 1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide

1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111072870) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111072870
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCOc1cccc(C/N=C(\N)Nc2cc(OCC)ccc2OCC)c1.I
InChIInChI=1S/C21H29N3O3.HI/c1-4-12-27-17-9-7-8-16(13-17)15-23-21(22)24-19-14-18(25-5-2)10-11-20(19)26-6-3;/h7-11,13-14H,4-6,12,15H2,1-3H3,(H3,22,23,24);1H
InChIKeyORDHDUWOGIPWST-UHFFFAOYSA-N
XLogP4.82
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 54.82
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-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111054067
1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064494
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023388
N-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide
CID 111061643
1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045391
1-(2,5-diethoxyphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050501
1-(3-methylphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072818
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449
2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912184
1-(2,5-diethoxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111025242
1-(2,5-diethoxyphenyl)-2-[(2,5-dimethylfuran-3-yl)methyl]guanidine
CID 111813264

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide (CID 111072870) is 1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide is CCCOc1cccc(C/N=C(\N)Nc2cc(OCC)ccc2OCC)c1.I.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ORDHDUWOGIPWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-4-12-27-17-9-7-8-16(13-17)15-23-21(22)24-19-14-18(25-5-2)10-11-20(19)26-6-3;/h7-11,13-14H,4-6,12,15H2,1-3H3,(H3,22,23,24);1H.
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide?
1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111072870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).