2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide

C16H28IN3O2 — CID 111049649

IUPAC2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCCCOc1ccc(C/N=C(\N)NCC(C)C)cc1OC.I
InChIInChI=1S/C16H27N3O2.HI/c1-5-8-21-14-7-6-13(9-15(14)20-4)11-19-16(17)18-10-12(2)3;/h6-7,9,12H,5,8,10-11H2,1-4H3,(H3,17,18,19);1H
InChIKeyGQXGQRTWVJQROT-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.16
Rot. Bonds8

About 2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide

2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111049649) has the molecular formula C16H28IN3O2 and a molecular weight of 421.32 g/mol. Its IUPAC name is 2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111049649
Molecular FormulaC16H28IN3O2
Molecular Weight421.32 g/mol
Exact Mass421.12
IUPAC Name2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCCCOc1ccc(C/N=C(\N)NCC(C)C)cc1OC.I
InChIInChI=1S/C16H27N3O2.HI/c1-5-8-21-14-7-6-13(9-15(14)20-4)11-19-16(17)18-10-12(2)3;/h6-7,9,12H,5,8,10-11H2,1-4H3,(H3,17,18,19);1H
InChIKeyGQXGQRTWVJQROT-UHFFFAOYSA-N
XLogP3.16
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111049697
2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111048172
2-[(4-methoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095709
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111095628
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035669
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111804379
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111049662
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820591
2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111085673
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide
CID 111042917
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111032693

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide (CID 111049649) is 2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide is CCCOc1ccc(C/N=C(\N)NCC(C)C)cc1OC.I.
What is the InChIKey of 2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is GQXGQRTWVJQROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2.HI/c1-5-8-21-14-7-6-13(9-15(14)20-4)11-19-16(17)18-10-12(2)3;/h6-7,9,12H,5,8,10-11H2,1-4H3,(H3,17,18,19);1H.
What are the key properties of 2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 421.32 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111049649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).