2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C19H29N7O2S — CID 111708213

IUPAC2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)NCc1ncnn1C
InChIInChI=1S/C19H29N7O2S/c1-15-5-4-10-26(13-15)29(27,28)17-8-6-16(7-9-17)11-21-19(20-2)22-12-18-23-14-24-25(18)3/h6-9,14-15H,4-5,10-13H2,1-3H3,(H2,20,21,22)
InChIKeyKJTCYIFEUOPHSW-UHFFFAOYSA-N
MW419.56 g/mol
LogP1.10
Rot. Bonds6

About 2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111708213) has the molecular formula C19H29N7O2S and a molecular weight of 419.56 g/mol. Its IUPAC name is 2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111708213
Molecular FormulaC19H29N7O2S
Molecular Weight419.56 g/mol
Exact Mass419.21
IUPAC Name2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)NCc1ncnn1C
InChIInChI=1S/C19H29N7O2S/c1-15-5-4-10-26(13-15)29(27,28)17-8-6-16(7-9-17)11-21-19(20-2)22-12-18-23-14-24-25(18)3/h6-9,14-15H,4-5,10-13H2,1-3H3,(H2,20,21,22)
InChIKeyKJTCYIFEUOPHSW-UHFFFAOYSA-N
XLogP1.10
TPSA104.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111706961
2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706834
1-(3-butoxypropyl)-2-methyl-3-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide
CID 111240236
2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705623
1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705045
2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950847
N-butan-2-yl-4-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111705455
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111001211
1-benzyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110953045
1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 51131559
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111371039
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111707333

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111708213) is 2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(/NCc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)NCc1ncnn1C.
What is the InChIKey of 2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is KJTCYIFEUOPHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O2S/c1-15-5-4-10-26(13-15)29(27,28)17-8-6-16(7-9-17)11-21-19(20-2)22-12-18-23-14-24-25(18)3/h6-9,14-15H,4-5,10-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 419.56 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111708213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).