1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

C19H30F3N5O2S — CID 111560102

IUPAC1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(CN(C)C)cc1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H30F3N5O2S/c1-23-18(24-12-15-4-6-17(7-5-15)14-26(2)3)25-13-16-8-10-27(11-9-16)30(28,29)19(20,21)22/h4-7,16H,8-14H2,1-3H3,(H2,23,24,25)
InChIKeyOFWJNKMIMUMIEF-UHFFFAOYSA-N
MW449.54 g/mol
LogP1.97
Rot. Bonds7

About 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111560102) has the molecular formula C19H30F3N5O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111560102
Molecular FormulaC19H30F3N5O2S
Molecular Weight449.54 g/mol
Exact Mass449.21
IUPAC Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(CN(C)C)cc1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H30F3N5O2S/c1-23-18(24-12-15-4-6-17(7-5-15)14-26(2)3)25-13-16-8-10-27(11-9-16)30(28,29)19(20,21)22/h4-7,16H,8-14H2,1-3H3,(H2,23,24,25)
InChIKeyOFWJNKMIMUMIEF-UHFFFAOYSA-N
XLogP1.97
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 51.97
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-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559642
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559660
2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559904
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559912
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559360
1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 119148644
1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 110953290
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559527
2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559473
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559664
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559487
2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559338

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111560102) is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is C/N=C(\NCc1ccc(CN(C)C)cc1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is OFWJNKMIMUMIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5O2S/c1-23-18(24-12-15-4-6-17(7-5-15)14-26(2)3)25-13-16-8-10-27(11-9-16)30(28,29)19(20,21)22/h4-7,16H,8-14H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 449.54 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111560102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).