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

C16H26N4O3S — CID 119120999

IUPAC2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCOc1ccccc1C/N=C(\N)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H26N4O3S/c1-23-15-6-4-3-5-14(15)12-19-16(17)18-11-13-7-9-20(10-8-13)24(2,21)22/h3-6,13H,7-12H2,1-2H3,(H3,17,18,19)
InChIKeyNZORITKRIDABMD-UHFFFAOYSA-N
MW354.48 g/mol
LogP0.77
Rot. Bonds6

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

2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 119120999) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID119120999
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCOc1ccccc1C/N=C(\N)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H26N4O3S/c1-23-15-6-4-3-5-14(15)12-19-16(17)18-11-13-7-9-20(10-8-13)24(2,21)22/h3-6,13H,7-12H2,1-2H3,(H3,17,18,19)
InChIKeyNZORITKRIDABMD-UHFFFAOYSA-N
XLogP0.77
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 50.77
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

2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 75419046
N-[(2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 774752
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111282103
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111682326
1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111799829
2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111090199
2-(2-methylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]acetamide
CID 110736272
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111091360
1-[(2-chlorophenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea
CID 51130150
1-(cyclobutylmethyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine
CID 111084029
1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 119259715
1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 110953290

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 119120999) is 2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is COc1ccccc1C/N=C(\N)NCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is NZORITKRIDABMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-23-15-6-4-3-5-14(15)12-19-16(17)18-11-13-7-9-20(10-8-13)24(2,21)22/h3-6,13H,7-12H2,1-2H3,(H3,17,18,19).
What are the key properties of 2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 354.48 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 119120999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).