1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

C18H29FN4O3S — CID 111419415

IUPAC1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)N(C)CCOc1ccccc1F
InChIInChI=1S/C18H29FN4O3S/c1-20-18(21-14-15-8-10-23(11-9-15)27(3,24)25)22(2)12-13-26-17-7-5-4-6-16(17)19/h4-7,15H,8-14H2,1-3H3,(H,20,21)
InChIKeyIPLITLKSCQKKOZ-UHFFFAOYSA-N
MW400.52 g/mol
LogP1.38
Rot. Bonds7

About 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 111419415) has the molecular formula C18H29FN4O3S and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID111419415
Molecular FormulaC18H29FN4O3S
Molecular Weight400.52 g/mol
Exact Mass400.19
IUPAC Name1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)N(C)CCOc1ccccc1F
InChIInChI=1S/C18H29FN4O3S/c1-20-18(21-14-15-8-10-23(11-9-15)27(3,24)25)22(2)12-13-26-17-7-5-4-6-16(17)19/h4-7,15H,8-14H2,1-3H3,(H,20,21)
InChIKeyIPLITLKSCQKKOZ-UHFFFAOYSA-N
XLogP1.38
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.38
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

1-[2-(2-fluorophenoxy)ethyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine
CID 111419341
3-cyclobutyl-1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 119153567
N-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111419461
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111292785
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111287707
3-[2-(2-butoxyethoxy)ethyl]-1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethylguanidine
CID 111499815
1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111520774
3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273800
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26960301
2-(2-fluorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 110714979
3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109484274
1-[2-(2-fluorophenoxy)ethyl]-4-methylsulfonylpiperazine
CID 110638324

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 111419415) is 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is C/N=C(/NCC1CCN(S(C)(=O)=O)CC1)N(C)CCOc1ccccc1F.
What is the InChIKey of 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is IPLITLKSCQKKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O3S/c1-20-18(21-14-15-8-10-23(11-9-15)27(3,24)25)22(2)12-13-26-17-7-5-4-6-16(17)19/h4-7,15H,8-14H2,1-3H3,(H,20,21).
What are the key properties of 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 400.52 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111419415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).