1-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

C19H32N4O3S — CID 111386410

IUPAC1-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC(C)c1cc(C)ccc1OC
InChIInChI=1S/C19H32N4O3S/c1-14-6-7-18(26-4)17(12-14)15(2)22-19(20-3)21-13-16-8-10-23(11-9-16)27(5,24)25/h6-7,12,15-16H,8-11,13H2,1-5H3,(H2,20,21,22)
InChIKeyOEQDIAXFODWYQG-UHFFFAOYSA-N
MW396.56 g/mol
LogP1.90
Rot. Bonds6

About 1-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

1-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 111386410) has the molecular formula C19H32N4O3S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID111386410
Molecular FormulaC19H32N4O3S
Molecular Weight396.56 g/mol
Exact Mass396.22
IUPAC Name1-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC(C)c1cc(C)ccc1OC
InChIInChI=1S/C19H32N4O3S/c1-14-6-7-18(26-4)17(12-14)15(2)22-19(20-3)21-13-16-8-10-23(11-9-16)27(5,24)25/h6-7,12,15-16H,8-11,13H2,1-5H3,(H2,20,21,22)
InChIKeyOEQDIAXFODWYQG-UHFFFAOYSA-N
XLogP1.90
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 51.90
H-Bond Donors ≤ 52
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

1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 75371872
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111330997
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111589565
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111501517
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111685656
1-cyclobutyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 119153551
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109482483
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111679513
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111249066
1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
CID 48964547
1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 110953290

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 111386410) is 1-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is C/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC(C)c1cc(C)ccc1OC.
What is the InChIKey of 1-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is OEQDIAXFODWYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S/c1-14-6-7-18(26-4)17(12-14)15(2)22-19(20-3)21-13-16-8-10-23(11-9-16)27(5,24)25/h6-7,12,15-16H,8-11,13H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
1-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 396.56 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111386410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).