1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine

C14H23FN4O3S — CID 111678050

IUPAC1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCNS(C)(=O)=O)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C14H23FN4O3S/c1-11(22-13-6-4-12(15)5-7-13)10-18-14(16-2)17-8-9-19-23(3,20)21/h4-7,11,19H,8-10H2,1-3H3,(H2,16,17,18)
InChIKeyHFMBYARZVCCYGB-UHFFFAOYSA-N
MW346.43 g/mol
LogP0.31
Rot. Bonds8

About 1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine

1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine (PubChem CID 111678050) has the molecular formula C14H23FN4O3S and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
PubChem CID111678050
Molecular FormulaC14H23FN4O3S
Molecular Weight346.43 g/mol
Exact Mass346.15
IUPAC Name1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCNS(C)(=O)=O)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C14H23FN4O3S/c1-11(22-13-6-4-12(15)5-7-13)10-18-14(16-2)17-8-9-19-23(3,20)21/h4-7,11,19H,8-10H2,1-3H3,(H2,16,17,18)
InChIKeyHFMBYARZVCCYGB-UHFFFAOYSA-N
XLogP0.31
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111678242
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111678241
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685456
1-[2-(4-chlorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111680511
methyl 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111678437
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111678226
1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111231619
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111497509
1-[2-(4-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494395
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111678080
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 109445937
1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681328

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine (CID 111678050) is 1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine is C/N=C(\NCCNS(C)(=O)=O)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine?
The InChIKey is HFMBYARZVCCYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN4O3S/c1-11(22-13-6-4-12(15)5-7-13)10-18-14(16-2)17-8-9-19-23(3,20)21/h4-7,11,19H,8-10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine?
1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine has a molecular weight of 346.43 g/mol, XLogP of 0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine is sourced from PubChem (CID 111678050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).