2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine

C22H28FN5OS — CID 111998745

IUPAC2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NCC(c1ccc(C)s1)N1CCOCC1
InChIInChI=1S/C22H28FN5OS/c1-3-25-22(26-14-18-12-17(13-24)5-6-19(18)23)27-15-20(21-7-4-16(2)30-21)28-8-10-29-11-9-28/h4-7,12,20H,3,8-11,14-15H2,1-2H3,(H2,25,26,27)
InChIKeyGYIDUYLTARVNCI-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.20
Rot. Bonds7

About 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine (PubChem CID 111998745) has the molecular formula C22H28FN5OS and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
PubChem CID111998745
Molecular FormulaC22H28FN5OS
Molecular Weight429.57 g/mol
Exact Mass429.20
IUPAC Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NCC(c1ccc(C)s1)N1CCOCC1
InChIInChI=1S/C22H28FN5OS/c1-3-25-22(26-14-18-12-17(13-24)5-6-19(18)23)27-15-20(21-7-4-16(2)30-21)28-8-10-29-11-9-28/h4-7,12,20H,3,8-11,14-15H2,1-2H3,(H2,25,26,27)
InChIKeyGYIDUYLTARVNCI-UHFFFAOYSA-N
XLogP3.20
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.20
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 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-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

2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111966292
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111784170
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283670
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111997247
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111990106
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 109406401
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 109418923
1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111492179
1-butyl-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111966077
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111022177
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111765481

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine (CID 111998745) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine is CCN/C(=N\Cc1cc(C#N)ccc1F)NCC(c1ccc(C)s1)N1CCOCC1.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine?
The InChIKey is GYIDUYLTARVNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5OS/c1-3-25-22(26-14-18-12-17(13-24)5-6-19(18)23)27-15-20(21-7-4-16(2)30-21)28-8-10-29-11-9-28/h4-7,12,20H,3,8-11,14-15H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine?
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine has a molecular weight of 429.57 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine is sourced from PubChem (CID 111998745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).