1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine

C21H29FN4OS — CID 111966191

IUPAC1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCC(c1cccs1)N1CCOC(C)C1
InChIInChI=1S/C21H29FN4OS/c1-16-15-26(11-12-27-16)19(20-4-3-13-28-20)14-25-21(23-2)24-10-9-17-5-7-18(22)8-6-17/h3-8,13,16,19H,9-12,14-15H2,1-2H3,(H2,23,24,25)
InChIKeyWWORBCJIAINTJL-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.06
Rot. Bonds7

About 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine (PubChem CID 111966191) has the molecular formula C21H29FN4OS and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
PubChem CID111966191
Molecular FormulaC21H29FN4OS
Molecular Weight404.56 g/mol
Exact Mass404.20
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCC(c1cccs1)N1CCOC(C)C1
InChIInChI=1S/C21H29FN4OS/c1-16-15-26(11-12-27-16)19(20-4-3-13-28-20)14-25-21(23-2)24-10-9-17-5-7-18(22)8-6-17/h3-8,13,16,19H,9-12,14-15H2,1-2H3,(H2,23,24,25)
InChIKeyWWORBCJIAINTJL-UHFFFAOYSA-N
XLogP3.06
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.06
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-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-(2-methylsulfanylethyl)guanidine
CID 111966339
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 111965941
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406424
1-(3-ethoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111966172
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284185
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111966061
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111966428
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111998758
1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111966252
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111214179
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111230443
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111312334

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine (CID 111966191) is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine is C/N=C(\NCCc1ccc(F)cc1)NCC(c1cccs1)N1CCOC(C)C1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine?
The InChIKey is WWORBCJIAINTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4OS/c1-16-15-26(11-12-27-16)19(20-4-3-13-28-20)14-25-21(23-2)24-10-9-17-5-7-18(22)8-6-17/h3-8,13,16,19H,9-12,14-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine?
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine has a molecular weight of 404.56 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine is sourced from PubChem (CID 111966191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).