1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C17H27N3O4 — CID 111036014

IUPAC1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCCOCC2CCCO2)cc1OC
InChIInChI=1S/C17H27N3O4/c1-21-15-7-6-13(11-16(15)22-2)20-17(18)19-8-4-9-23-12-14-5-3-10-24-14/h6-7,11,14H,3-5,8-10,12H2,1-2H3,(H3,18,19,20)
InChIKeyLHMXUBCBGCKIFU-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.02
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111036014) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111036014
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCCOCC2CCCO2)cc1OC
InChIInChI=1S/C17H27N3O4/c1-21-15-7-6-13(11-16(15)22-2)20-17(18)19-8-4-9-23-12-14-5-3-10-24-14/h6-7,11,14H,3-5,8-10,12H2,1-2H3,(H3,18,19,20)
InChIKeyLHMXUBCBGCKIFU-UHFFFAOYSA-N
XLogP2.02
TPSA87.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111035965
1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111801830
1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018774
2-[3-(oxolan-2-ylmethoxy)propyl]-1-phenylguanidine
CID 110913496
1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111818589
2-[3-(oxolan-2-ylmethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111036028
1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041882
1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111036000
1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111818606
2-(2-cycloheptyloxyethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111812561
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408901
1-(3,4-dimethoxyphenyl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111091298

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111036014) is 1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine is COc1ccc(N/C(N)=N/CCCOCC2CCCO2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is LHMXUBCBGCKIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-21-15-7-6-13(11-16(15)22-2)20-17(18)19-8-4-9-23-12-14-5-3-10-24-14/h6-7,11,14H,3-5,8-10,12H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 337.42 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111036014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).