1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

C20H27FN4O2S — CID 111283797

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)c(F)c1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C20H27FN4O2S/c1-22-20(23-13-15-5-6-18(26-2)16(21)12-15)24-14-17(19-4-3-11-28-19)25-7-9-27-10-8-25/h3-6,11-12,17H,7-10,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyKCQUETPWKFCWMB-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.63
Rot. Bonds7

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111283797) has the molecular formula C20H27FN4O2S and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111283797
Molecular FormulaC20H27FN4O2S
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)c(F)c1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C20H27FN4O2S/c1-22-20(23-13-15-5-6-18(26-2)16(21)12-15)24-14-17(19-4-3-11-28-19)25-7-9-27-10-8-25/h3-6,11-12,17H,7-10,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyKCQUETPWKFCWMB-UHFFFAOYSA-N
XLogP2.63
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111201709
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283893
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111783879
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111214179
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111830074
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111284450
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283610
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284120
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011479
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111325972
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283583

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (CID 111283797) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(/NCc1ccc(OC)c(F)c1)NCC(c1cccs1)N1CCOCC1.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is KCQUETPWKFCWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S/c1-22-20(23-13-15-5-6-18(26-2)16(21)12-15)24-14-17(19-4-3-11-28-19)25-7-9-27-10-8-25/h3-6,11-12,17H,7-10,13-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 406.53 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111283797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).