2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine

C18H31N3OS — CID 111627978

IUPAC2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCc1ccccc1OCC(C)C
InChIInChI=1S/C18H31N3OS/c1-15(2)14-22-17-10-6-5-9-16(17)13-21-18(19-3)20-11-7-8-12-23-4/h5-6,9-10,15H,7-8,11-14H2,1-4H3,(H2,19,20,21)
InChIKeyCKZOOYPECSWQLR-UHFFFAOYSA-N
MW337.53 g/mol
LogP3.53
Rot. Bonds10

About 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine

2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111627978) has the molecular formula C18H31N3OS and a molecular weight of 337.53 g/mol. Its IUPAC name is 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111627978
Molecular FormulaC18H31N3OS
Molecular Weight337.53 g/mol
Exact Mass337.22
IUPAC Name2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCc1ccccc1OCC(C)C
InChIInChI=1S/C18H31N3OS/c1-15(2)14-22-17-10-6-5-9-16(17)13-21-18(19-3)20-11-7-8-12-23-4/h5-6,9-10,15H,7-8,11-14H2,1-4H3,(H2,19,20,21)
InChIKeyCKZOOYPECSWQLR-UHFFFAOYSA-N
XLogP3.53
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 53.53
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

2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343965
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626539
2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111938831
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111626648
2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111627168
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627774
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626982
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111865004
1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111222465
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111594308

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine (CID 111627978) is 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCc1ccccc1OCC(C)C.
What is the InChIKey of 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is CKZOOYPECSWQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3OS/c1-15(2)14-22-17-10-6-5-9-16(17)13-21-18(19-3)20-11-7-8-12-23-4/h5-6,9-10,15H,7-8,11-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine?
2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 337.53 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111627978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).