2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C20H36IN5O — CID 111790405

IUPAC2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C)C)cc1C)NCCCN1CCOCC1.I
InChIInChI=1S/C20H35N5O.HI/c1-5-21-20(22-9-6-10-25-11-13-26-14-12-25)23-16-18-7-8-19(24(3)4)15-17(18)2;/h7-8,15H,5-6,9-14,16H2,1-4H3,(H2,21,22,23);1H
InChIKeyPTOMYLVLJBDIND-UHFFFAOYSA-N
MW489.45 g/mol
LogP2.46
Rot. Bonds8

About 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111790405) has the molecular formula C20H36IN5O and a molecular weight of 489.45 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111790405
Molecular FormulaC20H36IN5O
Molecular Weight489.45 g/mol
Exact Mass489.20
IUPAC Name2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C)C)cc1C)NCCCN1CCOCC1.I
InChIInChI=1S/C20H35N5O.HI/c1-5-21-20(22-9-6-10-25-11-13-26-14-12-25)23-16-18-7-8-19(24(3)4)15-17(18)2;/h7-8,15H,5-6,9-14,16H2,1-4H3,(H2,21,22,23);1H
InChIKeyPTOMYLVLJBDIND-UHFFFAOYSA-N
XLogP2.46
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111797133
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972268
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972978
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972892
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110971584
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971915
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971630
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972284
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110973019
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111174210
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111937787

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111790405) is 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N(C)C)cc1C)NCCCN1CCOCC1.I.
What is the InChIKey of 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is PTOMYLVLJBDIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O.HI/c1-5-21-20(22-9-6-10-25-11-13-26-14-12-25)23-16-18-7-8-19(24(3)4)15-17(18)2;/h7-8,15H,5-6,9-14,16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 489.45 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111790405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).