1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide

C21H30IN3O2 — CID 111809179

IUPAC1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCc2ccc(C(C)C)cc2)cc1OC.I
InChIInChI=1S/C21H29N3O2.HI/c1-15(2)17-9-7-16(8-10-17)6-5-13-23-21(22)24-18-11-12-19(25-3)20(14-18)26-4;/h7-12,14-15H,5-6,13H2,1-4H3,(H3,22,23,24);1H
InChIKeyMTFZECGGSSVCNC-UHFFFAOYSA-N
MW483.39 g/mol
LogP4.80
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111809179) has the molecular formula C21H30IN3O2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
PubChem CID111809179
Molecular FormulaC21H30IN3O2
Molecular Weight483.39 g/mol
Exact Mass483.14
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCc2ccc(C(C)C)cc2)cc1OC.I
InChIInChI=1S/C21H29N3O2.HI/c1-15(2)17-9-7-16(8-10-17)6-5-13-23-21(22)24-18-11-12-19(25-3)20(14-18)26-4;/h7-12,14-15H,5-6,13H2,1-4H3,(H3,22,23,24);1H
InChIKeyMTFZECGGSSVCNC-UHFFFAOYSA-N
XLogP4.80
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-chloro-4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111075928
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
N-[4-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086241
1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111098494
1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018381
1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111059475
1-(3,4-dimethoxyphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046945
2-[3-(4-hydroxyphenyl)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111816054
1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802498
1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077752
1-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 111099417
1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549226

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide (CID 111809179) is 1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCCc2ccc(C(C)C)cc2)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is MTFZECGGSSVCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.HI/c1-15(2)17-9-7-16(8-10-17)6-5-13-23-21(22)24-18-11-12-19(25-3)20(14-18)26-4;/h7-12,14-15H,5-6,13H2,1-4H3,(H3,22,23,24);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 483.39 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111809179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).