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

C16H24ClN3O3 — CID 111818606

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCCOCC2CCOC2)cc1Cl
InChIInChI=1S/C16H24ClN3O3/c1-21-15-4-3-13(9-14(15)17)20-16(18)19-6-2-7-22-10-12-5-8-23-11-12/h3-4,9,12H,2,5-8,10-11H2,1H3,(H3,18,19,20)
InChIKeyKAVIJDAYFVTTHS-UHFFFAOYSA-N
MW341.84 g/mol
LogP2.52
Rot. Bonds8

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

1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111818606) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111818606
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCCOCC2CCOC2)cc1Cl
InChIInChI=1S/C16H24ClN3O3/c1-21-15-4-3-13(9-14(15)17)20-16(18)19-6-2-7-22-10-12-5-8-23-11-12/h3-4,9,12H,2,5-8,10-11H2,1H3,(H3,18,19,20)
InChIKeyKAVIJDAYFVTTHS-UHFFFAOYSA-N
XLogP2.52
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 52.52
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'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111818589
1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111818603
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887
2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine
CID 111818596
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine
CID 111026154
1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111036014
1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041882
1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111818498
2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111821820
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111818606) is 1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine is COc1ccc(N/C(N)=N/CCCOCC2CCOC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is KAVIJDAYFVTTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O3/c1-21-15-4-3-13(9-14(15)17)20-16(18)19-6-2-7-22-10-12-5-8-23-11-12/h3-4,9,12H,2,5-8,10-11H2,1H3,(H3,18,19,20).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 341.84 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111818606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).