1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

C17H29N3OS — CID 111627456

IUPAC1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCCCc1cccc(OC)c1
InChIInChI=1S/C17H29N3OS/c1-18-17(19-11-4-5-13-22-3)20-12-7-9-15-8-6-10-16(14-15)21-2/h6,8,10,14H,4-5,7,9,11-13H2,1-3H3,(H2,18,19,20)
InChIKeyRBELXNKBUJAVQT-UHFFFAOYSA-N
MW323.51 g/mol
LogP2.94
Rot. Bonds10

About 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111627456) has the molecular formula C17H29N3OS and a molecular weight of 323.51 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111627456
Molecular FormulaC17H29N3OS
Molecular Weight323.51 g/mol
Exact Mass323.20
IUPAC Name1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCCCc1cccc(OC)c1
InChIInChI=1S/C17H29N3OS/c1-18-17(19-11-4-5-13-22-3)20-12-7-9-15-8-6-10-16(14-15)21-2/h6,8,10,14H,4-5,7,9,11-13H2,1-3H3,(H2,18,19,20)
InChIKeyRBELXNKBUJAVQT-UHFFFAOYSA-N
XLogP2.94
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 52.94
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'}

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Related Compounds

1-[3-(3-methoxyphenyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976023
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136425
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610365
1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine
CID 111248401
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002379
1-(3-ethoxypropyl)-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111224346
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110982420
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349501
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785810
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898231
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193839
1-[(3-butoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627161

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (CID 111627456) is 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCCCc1cccc(OC)c1.
What is the InChIKey of 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is RBELXNKBUJAVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS/c1-18-17(19-11-4-5-13-22-3)20-12-7-9-15-8-6-10-16(14-15)21-2/h6,8,10,14H,4-5,7,9,11-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 323.51 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111627456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).