1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine

C17H29N3O5S — CID 109461742

IUPAC1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCCS(C)(=O)=O)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C17H29N3O5S/c1-18-17(19-8-11-24-12-13-26(3,21)22)20-15-6-4-7-16(14-15)25-10-5-9-23-2/h4,6-7,14H,5,8-13H2,1-3H3,(H2,18,19,20)
InChIKeyJKOHWZIVWXBXPU-UHFFFAOYSA-N
MW387.50 g/mol
LogP1.15
Rot. Bonds12

About 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (PubChem CID 109461742) has the molecular formula C17H29N3O5S and a molecular weight of 387.50 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
PubChem CID109461742
Molecular FormulaC17H29N3O5S
Molecular Weight387.50 g/mol
Exact Mass387.18
IUPAC Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCCS(C)(=O)=O)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C17H29N3O5S/c1-18-17(19-8-11-24-12-13-26(3,21)22)20-15-6-4-7-16(14-15)25-10-5-9-23-2/h4,6-7,14H,5,8-13H2,1-3H3,(H2,18,19,20)
InChIKeyJKOHWZIVWXBXPU-UHFFFAOYSA-N
XLogP1.15
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109461484
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
CID 109462020
methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109461516
1-[3-(4-methoxyphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109460219
1-[3-[di(propan-2-yl)amino]propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461399
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109461462
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 109461092
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 109461788

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (CID 109461742) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.
What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is C/N=C(\NCCOCCS(C)(=O)=O)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The InChIKey is JKOHWZIVWXBXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O5S/c1-18-17(19-8-11-24-12-13-26(3,21)22)20-15-6-4-7-16(14-15)25-10-5-9-23-2/h4,6-7,14H,5,8-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine has a molecular weight of 387.50 g/mol, XLogP of 1.15, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is sourced from PubChem (CID 109461742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).