2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine

C22H32N4OS — CID 111258125

IUPAC2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CC(C)OC(C)C2)cc1)NCc1cccs1
InChIInChI=1S/C22H32N4OS/c1-4-23-22(25-13-21-6-5-11-28-21)24-12-19-7-9-20(10-8-19)16-26-14-17(2)27-18(3)15-26/h5-11,17-18H,4,12-16H2,1-3H3,(H2,23,24,25)
InChIKeyGDYCDZHFWVLEOH-UHFFFAOYSA-N
MW400.59 g/mol
LogP3.61
Rot. Bonds7

About 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine

2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111258125) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111258125
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CC(C)OC(C)C2)cc1)NCc1cccs1
InChIInChI=1S/C22H32N4OS/c1-4-23-22(25-13-21-6-5-11-28-21)24-12-19-7-9-20(10-8-19)16-26-14-17(2)27-18(3)15-26/h5-11,17-18H,4,12-16H2,1-3H3,(H2,23,24,25)
InChIKeyGDYCDZHFWVLEOH-UHFFFAOYSA-N
XLogP3.61
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.61
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-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954399
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111047340
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189738
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929055
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189737
4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111257893
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257645
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258045
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712920
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766489
2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-diethylguanidine
CID 110925686
3-[[N'-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941780

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine (CID 111258125) is 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccc(CN2CC(C)OC(C)C2)cc1)NCc1cccs1.
What is the InChIKey of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is GDYCDZHFWVLEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-4-23-22(25-13-21-6-5-11-28-21)24-12-19-7-9-20(10-8-19)16-26-14-17(2)27-18(3)15-26/h5-11,17-18H,4,12-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 400.59 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111258125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).