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

C16H26IN3O2 — CID 111818603

IUPAC1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCCOCC2CCOC2)cc1.I
InChIInChI=1S/C16H25N3O2.HI/c1-13-3-5-15(6-4-13)19-16(17)18-8-2-9-20-11-14-7-10-21-12-14;/h3-6,14H,2,7-12H2,1H3,(H3,17,18,19);1H
InChIKeyNWCUVWZXHBWEJS-UHFFFAOYSA-N
MW419.31 g/mol
LogP2.78
Rot. Bonds7

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

1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111818603) has the molecular formula C16H26IN3O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111818603
Molecular FormulaC16H26IN3O2
Molecular Weight419.31 g/mol
Exact Mass419.11
IUPAC Name1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCCOCC2CCOC2)cc1.I
InChIInChI=1S/C16H25N3O2.HI/c1-13-3-5-15(6-4-13)19-16(17)18-8-2-9-20-11-14-7-10-21-12-14;/h3-6,14H,2,7-12H2,1H3,(H3,17,18,19);1H
InChIKeyNWCUVWZXHBWEJS-UHFFFAOYSA-N
XLogP2.78
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 52.78
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

2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111035230
1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111818589
1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111818498
1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111818606
2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine
CID 111818596
1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111818460
1-(4-methylphenyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035637
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647355
1-(1-methoxypropan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111818576
1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111035965
2-[3-(oxolan-3-ylmethoxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111818568
1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648098

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 111818603) is 1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCCOCC2CCOC2)cc1.I.
What is the InChIKey of 1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is NWCUVWZXHBWEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.HI/c1-13-3-5-15(6-4-13)19-16(17)18-8-2-9-20-11-14-7-10-21-12-14;/h3-6,14H,2,7-12H2,1H3,(H3,17,18,19);1H.
What are the key properties of 1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 419.31 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111818603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).