1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide

C21H30IN3O3 — CID 111813881

IUPAC1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCc2ccc(C)c(OC)c2)c1.I
InChIInChI=1S/C21H29N3O3.HI/c1-5-26-17-9-10-19(27-6-2)18(14-17)24-21(22)23-12-11-16-8-7-15(3)20(13-16)25-4;/h7-10,13-14H,5-6,11-12H2,1-4H3,(H3,22,23,24);1H
InChIKeyPWAMKYBVUXGLJY-UHFFFAOYSA-N
MW499.39 g/mol
LogP4.39
Rot. Bonds9

About 1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide

1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111813881) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111813881
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCc2ccc(C)c(OC)c2)c1.I
InChIInChI=1S/C21H29N3O3.HI/c1-5-26-17-9-10-19(27-6-2)18(14-17)24-21(22)23-12-11-16-8-7-15(3)20(13-16)25-4;/h7-10,13-14H,5-6,11-12H2,1-4H3,(H3,22,23,24);1H
InChIKeyPWAMKYBVUXGLJY-UHFFFAOYSA-N
XLogP4.39
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 54.39
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-(4-hydroxyphenyl)propyl]guanidine
CID 111816118
1-(2,5-dimethoxyphenyl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806315
1-(2,5-dimethoxyphenyl)-2-(2-naphthalen-2-ylethyl)guanidine
CID 111069802
2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine
CID 111459304
1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111800679
1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045391
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
1-(2,5-diethoxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111025242
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(4-methylphenyl)guanidine
CID 111812347
2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111026069
2-(cyclopropylmethyl)-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111040816
1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide
CID 111054914

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide (CID 111813881) is 1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide is CCOc1ccc(OCC)c(N/C(N)=N/CCc2ccc(C)c(OC)c2)c1.I.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is PWAMKYBVUXGLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-5-26-17-9-10-19(27-6-2)18(14-17)24-21(22)23-12-11-16-8-7-15(3)20(13-16)25-4;/h7-10,13-14H,5-6,11-12H2,1-4H3,(H3,22,23,24);1H.
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 4.39, 9 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-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111813881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).