3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

C19H32N4O3S — CID 111282103

IUPAC3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N(C)Cc1ccccc1OC
InChIInChI=1S/C19H32N4O3S/c1-5-20-19(22(2)15-17-8-6-7-9-18(17)26-3)21-14-16-10-12-23(13-11-16)27(4,24)25/h6-9,16H,5,10-15H2,1-4H3,(H,20,21)
InChIKeyLNPHEKKYSFMYKC-UHFFFAOYSA-N
MW396.56 g/mol
LogP1.76
Rot. Bonds7

About 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 111282103) has the molecular formula C19H32N4O3S and a molecular weight of 396.56 g/mol. Its IUPAC name is 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID111282103
Molecular FormulaC19H32N4O3S
Molecular Weight396.56 g/mol
Exact Mass396.22
IUPAC Name3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N(C)Cc1ccccc1OC
InChIInChI=1S/C19H32N4O3S/c1-5-20-19(22(2)15-17-8-6-7-9-18(17)26-3)21-14-16-10-12-23(13-11-16)27(4,24)25/h6-9,16H,5,10-15H2,1-4H3,(H,20,21)
InChIKeyLNPHEKKYSFMYKC-UHFFFAOYSA-N
XLogP1.76
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111307426
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111282651
2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119120999
N-cyclopropyl-2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide
CID 111282550
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111282326
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111282751
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111282008
2-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111281735
N-cyclopropyl-4-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]butanamide
CID 111281453
2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide
CID 111282334
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methylsulfanylethyl)guanidine
CID 111282721
3-ethyl-1-[(4-methoxyphenyl)methyl]-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-methylguanidine;hydroiodide
CID 111271862

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 111282103) is 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N(C)Cc1ccccc1OC.
What is the InChIKey of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is LNPHEKKYSFMYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S/c1-5-20-19(22(2)15-17-8-6-7-9-18(17)26-3)21-14-16-10-12-23(13-11-16)27(4,24)25/h6-9,16H,5,10-15H2,1-4H3,(H,20,21).
What are the key properties of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 396.56 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111282103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).