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

C22H31N3OS — CID 111627168

IUPAC2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCCSC)NCc1ccccc1COCc1ccccc1
InChIInChI=1S/C22H31N3OS/c1-23-22(24-14-8-9-15-27-2)25-16-20-12-6-7-13-21(20)18-26-17-19-10-4-3-5-11-19/h3-7,10-13H,8-9,14-18H2,1-2H3,(H2,23,24,25)
InChIKeyMYERKOAARAYFKX-UHFFFAOYSA-N
MW385.58 g/mol
LogP4.21
Rot. Bonds11

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

2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111627168) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
PubChem CID111627168
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCCSC)NCc1ccccc1COCc1ccccc1
InChIInChI=1S/C22H31N3OS/c1-23-22(24-14-8-9-15-27-2)25-16-20-12-6-7-13-21(20)18-26-17-19-10-4-3-5-11-19/h3-7,10-13H,8-9,14-18H2,1-2H3,(H2,23,24,25)
InChIKeyMYERKOAARAYFKX-UHFFFAOYSA-N
XLogP4.21
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 54.21
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-butyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151109
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111222302
2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111344812
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626539
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111627151
2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110979986
2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191631
2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627978
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111626648
N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111626391
1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111152177

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine (CID 111627168) is 2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine is C/N=C(\NCCCCSC)NCc1ccccc1COCc1ccccc1.
What is the InChIKey of 2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is MYERKOAARAYFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-23-22(24-14-8-9-15-27-2)25-16-20-12-6-7-13-21(20)18-26-17-19-10-4-3-5-11-19/h3-7,10-13H,8-9,14-18H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine?
2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 385.58 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111627168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).