1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide

C20H44IN5O3S — CID 111936492

IUPAC1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCCN(C)S(=O)(=O)CC.I
InChIInChI=1S/C20H43N5O3S.HI/c1-6-18(7-2)19(25-13-15-28-16-14-25)17-23-20(21-8-3)22-11-10-12-24(5)29(26,27)9-4;/h18-19H,6-17H2,1-5H3,(H2,21,22,23);1H
InChIKeyCEPSQQNXIGATME-UHFFFAOYSA-N
MW561.58 g/mol
LogP1.97
Rot. Bonds13

About 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide

1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111936492) has the molecular formula C20H44IN5O3S and a molecular weight of 561.58 g/mol. Its IUPAC name is 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
PubChem CID111936492
Molecular FormulaC20H44IN5O3S
Molecular Weight561.58 g/mol
Exact Mass561.22
IUPAC Name1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCCN(C)S(=O)(=O)CC.I
InChIInChI=1S/C20H43N5O3S.HI/c1-6-18(7-2)19(25-13-15-28-16-14-25)17-23-20(21-8-3)22-11-10-12-24(5)29(26,27)9-4;/h18-19H,6-17H2,1-5H3,(H2,21,22,23);1H
InChIKeyCEPSQQNXIGATME-UHFFFAOYSA-N
XLogP1.97
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.58
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(2-sulfamoylethyl)guanidine
CID 111936761
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111936689
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344010
N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111936331
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003969
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931584
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111936530
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936874
N-butan-2-yl-3-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111936282
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972920
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine
CID 111278743
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931943

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide (CID 111936492) is 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide is CCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCCN(C)S(=O)(=O)CC.I.
What is the InChIKey of 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is CEPSQQNXIGATME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N5O3S.HI/c1-6-18(7-2)19(25-13-15-28-16-14-25)17-23-20(21-8-3)22-11-10-12-24(5)29(26,27)9-4;/h18-19H,6-17H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide?
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 561.58 g/mol, XLogP of 1.97, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111936492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).