1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine

C21H30N4OS — CID 111259389

IUPAC1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCC(c1cccc(C)c1)N1CCOCC1
InChIInChI=1S/C21H30N4OS/c1-3-22-21(23-15-19-8-5-13-27-19)24-16-20(25-9-11-26-12-10-25)18-7-4-6-17(2)14-18/h4-8,13-14,20H,3,9-12,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyICHDPMUTKTXDAQ-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.19
Rot. Bonds7

About 1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine

1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111259389) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111259389
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCC(c1cccc(C)c1)N1CCOCC1
InChIInChI=1S/C21H30N4OS/c1-3-22-21(23-15-19-8-5-13-27-19)24-16-20(25-9-11-26-12-10-25)18-7-4-6-17(2)14-18/h4-8,13-14,20H,3,9-12,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyICHDPMUTKTXDAQ-UHFFFAOYSA-N
XLogP3.19
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.19
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

1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257440
1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257928
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258202
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111607133
1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553283
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111876724
1-ethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901348
2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111054825
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284496
1-ethyl-3-(2-methylpropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111178780
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893378
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283547

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine (CID 111259389) is 1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccs1)NCC(c1cccc(C)c1)N1CCOCC1.
What is the InChIKey of 1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is ICHDPMUTKTXDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-3-22-21(23-15-19-8-5-13-27-19)24-16-20(25-9-11-26-12-10-25)18-7-4-6-17(2)14-18/h4-8,13-14,20H,3,9-12,15-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine?
1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 386.57 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111259389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).