1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C16H26IN3O3 — CID 111035965

IUPAC1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCOCC2CCCO2)cc1.I
InChIInChI=1S/C16H25N3O3.HI/c1-20-14-7-5-13(6-8-14)19-16(17)18-9-3-10-21-12-15-4-2-11-22-15;/h5-8,15H,2-4,9-12H2,1H3,(H3,17,18,19);1H
InChIKeyHKQPBYXIBXEAJK-UHFFFAOYSA-N
MW435.31 g/mol
LogP2.63
Rot. Bonds8

About 1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111035965) has the molecular formula C16H26IN3O3 and a molecular weight of 435.31 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111035965
Molecular FormulaC16H26IN3O3
Molecular Weight435.31 g/mol
Exact Mass435.10
IUPAC Name1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCOCC2CCCO2)cc1.I
InChIInChI=1S/C16H25N3O3.HI/c1-20-14-7-5-13(6-8-14)19-16(17)18-9-3-10-21-12-15-4-2-11-22-15;/h5-8,15H,2-4,9-12H2,1H3,(H3,17,18,19);1H
InChIKeyHKQPBYXIBXEAJK-UHFFFAOYSA-N
XLogP2.63
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111036014
2-[3-(oxolan-2-ylmethoxy)propyl]-1-phenylguanidine
CID 110913496
1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111801830
1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111036000
2-[3-(oxolan-2-ylmethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111036028
2-(3-cyclopentylpropyl)-1-(4-methoxyphenyl)guanidine
CID 111062739
1-(4-methoxyphenyl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
CID 111800074
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407796
1-[3-(4-methoxyphenoxy)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 75419011
1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018774
2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111035230
N-[3-[[amino-(4-methoxyanilino)methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752383

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111035965) is 1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCCOCC2CCCO2)cc1.I.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is HKQPBYXIBXEAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3.HI/c1-20-14-7-5-13(6-8-14)19-16(17)18-9-3-10-21-12-15-4-2-11-22-15;/h5-8,15H,2-4,9-12H2,1H3,(H3,17,18,19);1H.
What are the key properties of 1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 435.31 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111035965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).