2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H28IN5OS — CID 111283670

IUPAC2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C21H27N5OS.HI/c1-2-23-21(24-15-18-7-5-17(14-22)6-8-18)25-16-19(20-4-3-13-28-20)26-9-11-27-12-10-26;/h3-8,13,19H,2,9-12,15-16H2,1H3,(H2,23,24,25);1H
InChIKeyPPBUZEKTUNNBRG-UHFFFAOYSA-N
MW525.46 g/mol
LogP3.37
Rot. Bonds7

About 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111283670) has the molecular formula C21H28IN5OS and a molecular weight of 525.46 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111283670
Molecular FormulaC21H28IN5OS
Molecular Weight525.46 g/mol
Exact Mass525.11
IUPAC Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C21H27N5OS.HI/c1-2-23-21(24-15-18-7-5-17(14-22)6-8-18)25-16-19(20-4-3-13-28-20)26-9-11-27-12-10-26;/h3-8,13,19H,2,9-12,15-16H2,1H3,(H2,23,24,25);1H
InChIKeyPPBUZEKTUNNBRG-UHFFFAOYSA-N
XLogP3.37
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.46
LogP ≤ 53.37
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011497
1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257440
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284742
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936866
1-ethyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283494
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283547
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284840
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283963
1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111284520
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111606958
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284496
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283648

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111283670) is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C#N)cc1)NCC(c1cccs1)N1CCOCC1.I.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is PPBUZEKTUNNBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS.HI/c1-2-23-21(24-15-18-7-5-17(14-22)6-8-18)25-16-19(20-4-3-13-28-20)26-9-11-27-12-10-26;/h3-8,13,19H,2,9-12,15-16H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 525.46 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111283670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).