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

C21H29FN4O2S — CID 111783879

IUPAC1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1ccc(F)c(COC)c1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C21H29FN4O2S/c1-23-21(24-13-16-5-6-18(22)17(12-16)15-27-2)25-14-19(20-4-3-11-29-20)26-7-9-28-10-8-26/h3-6,11-12,19H,7-10,13-15H2,1-2H3,(H2,23,24,25)
InChIKeyMWMPAQHRERRSST-UHFFFAOYSA-N
MW420.55 g/mol
LogP2.77
Rot. Bonds8

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

1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111783879) has the molecular formula C21H29FN4O2S and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111783879
Molecular FormulaC21H29FN4O2S
Molecular Weight420.55 g/mol
Exact Mass420.20
IUPAC Name1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1ccc(F)c(COC)c1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C21H29FN4O2S/c1-23-21(24-13-16-5-6-18(22)17(12-16)15-27-2)25-14-19(20-4-3-11-29-20)26-7-9-28-10-8-26/h3-6,11-12,19H,7-10,13-15H2,1-2H3,(H2,23,24,25)
InChIKeyMWMPAQHRERRSST-UHFFFAOYSA-N
XLogP2.77
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.77
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'}

Analyze 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111830074
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283893
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283797
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111201709
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111785024
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283583
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011516
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283610
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284185
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111774601
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011892

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (CID 111783879) is 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(/NCc1ccc(F)c(COC)c1)NCC(c1cccs1)N1CCOCC1.
What is the InChIKey of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is MWMPAQHRERRSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2S/c1-23-21(24-13-16-5-6-18(22)17(12-16)15-27-2)25-14-19(20-4-3-11-29-20)26-7-9-28-10-8-26/h3-6,11-12,19H,7-10,13-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 420.55 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111783879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).