2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

C17H30BrIN4OS — CID 111369150

IUPAC2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)cs1)NCC1CN(CC(C)C)CCO1.I
InChIInChI=1S/C17H29BrN4OS.HI/c1-4-19-17(21-9-16-7-14(18)12-24-16)20-8-15-11-22(5-6-23-15)10-13(2)3;/h7,12-13,15H,4-6,8-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyRYLFKEOLGWIZKG-UHFFFAOYSA-N
MW545.33 g/mol
LogP3.54
Rot. Bonds7

About 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111369150) has the molecular formula C17H30BrIN4OS and a molecular weight of 545.33 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
PubChem CID111369150
Molecular FormulaC17H30BrIN4OS
Molecular Weight545.33 g/mol
Exact Mass544.04
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)cs1)NCC1CN(CC(C)C)CCO1.I
InChIInChI=1S/C17H29BrN4OS.HI/c1-4-19-17(21-9-16-7-14(18)12-24-16)20-8-15-11-22(5-6-23-15)10-13(2)3;/h7,12-13,15H,4-6,8-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyRYLFKEOLGWIZKG-UHFFFAOYSA-N
XLogP3.54
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.33
LogP ≤ 53.54
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111369618
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111601875
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111369670
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584120
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111621047
N-ethyl-4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111369860
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111369326
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369911
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111775850
4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111368964
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111831421
N-[3-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111368920

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111369150) is 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(Br)cs1)NCC1CN(CC(C)C)CCO1.I.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is RYLFKEOLGWIZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN4OS.HI/c1-4-19-17(21-9-16-7-14(18)12-24-16)20-8-15-11-22(5-6-23-15)10-13(2)3;/h7,12-13,15H,4-6,8-11H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 545.33 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111369150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).