1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

C18H27N3O2S — CID 111628332

IUPAC1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC#CCOc1cc(CN/C(=N/C)NCCCCSC)ccc1OC
InChIInChI=1S/C18H27N3O2S/c1-5-11-23-17-13-15(8-9-16(17)22-3)14-21-18(19-2)20-10-6-7-12-24-4/h1,8-9,13H,6-7,10-12,14H2,2-4H3,(H2,19,20,21)
InChIKeyGCCCZHFZIWKPJB-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.52
Rot. Bonds10

About 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111628332) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111628332
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC#CCOc1cc(CN/C(=N/C)NCCCCSC)ccc1OC
InChIInChI=1S/C18H27N3O2S/c1-5-11-23-17-13-15(8-9-16(17)22-3)14-21-18(19-2)20-10-6-7-12-24-4/h1,8-9,13H,6-7,10-12,14H2,2-4H3,(H2,19,20,21)
InChIKeyGCCCZHFZIWKPJB-UHFFFAOYSA-N
XLogP2.52
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978713
1-(3-butoxypropyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111240322
1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111132472
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002149
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611083
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846774
1-[2-(furan-2-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine
CID 111355520
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371043
1-[2-(furan-2-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111355519
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344164
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111856476
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015531

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (CID 111628332) is 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is C#CCOc1cc(CN/C(=N/C)NCCCCSC)ccc1OC.
What is the InChIKey of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is GCCCZHFZIWKPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-5-11-23-17-13-15(8-9-16(17)22-3)14-21-18(19-2)20-10-6-7-12-24-4/h1,8-9,13H,6-7,10-12,14H2,2-4H3,(H2,19,20,21).
What are the key properties of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 349.50 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111628332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).