2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

C20H37N5OS — CID 111284199

IUPAC2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(C)(C)CN(C)C)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C20H37N5OS/c1-6-21-19(23-15-20(2,3)16-24(4)5)22-14-17(18-8-7-13-27-18)25-9-11-26-12-10-25/h7-8,13,17H,6,9-12,14-16H2,1-5H3,(H2,21,22,23)
InChIKeyPAAQYCWUDDMPGY-UHFFFAOYSA-N
MW395.62 g/mol
LogP2.26
Rot. Bonds9

About 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111284199) has the molecular formula C20H37N5OS and a molecular weight of 395.62 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111284199
Molecular FormulaC20H37N5OS
Molecular Weight395.62 g/mol
Exact Mass395.27
IUPAC Name2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(C)(C)CN(C)C)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C20H37N5OS/c1-6-21-19(23-15-20(2,3)16-24(4)5)22-14-17(18-8-7-13-27-18)25-9-11-26-12-10-25/h7-8,13,17H,6,9-12,14-16H2,1-5H3,(H2,21,22,23)
InChIKeyPAAQYCWUDDMPGY-UHFFFAOYSA-N
XLogP2.26
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.62
LogP ≤ 52.26
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-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284840
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111606959
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111606958
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109417477
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111658033
1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257440
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111514273
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111656472
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111660875
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 109418923
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283552
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111837598

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (CID 111284199) is 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CC(C)(C)CN(C)C)NCC(c1cccs1)N1CCOCC1.
What is the InChIKey of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is PAAQYCWUDDMPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5OS/c1-6-21-19(23-15-20(2,3)16-24(4)5)22-14-17(18-8-7-13-27-18)25-9-11-26-12-10-25/h7-8,13,17H,6,9-12,14-16H2,1-5H3,(H2,21,22,23).
What are the key properties of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 395.62 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111284199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).