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

C14H32IN5O3S — CID 111066384

IUPAC2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)N(C)CCC/N=C(\N)NCCCN1CCOCC1.I
InChIInChI=1S/C14H31N5O3S.HI/c1-3-23(20,21)18(2)8-4-6-16-14(15)17-7-5-9-19-10-12-22-13-11-19;/h3-13H2,1-2H3,(H3,15,16,17);1H
InChIKeyPPVYIOJRDNPLPD-UHFFFAOYSA-N
MW477.41 g/mol
LogP-0.10
Rot. Bonds10

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

2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111066384) has the molecular formula C14H32IN5O3S and a molecular weight of 477.41 g/mol. Its IUPAC name is 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111066384
Molecular FormulaC14H32IN5O3S
Molecular Weight477.41 g/mol
Exact Mass477.13
IUPAC Name2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)N(C)CCC/N=C(\N)NCCCN1CCOCC1.I
InChIInChI=1S/C14H31N5O3S.HI/c1-3-23(20,21)18(2)8-4-6-16-14(15)17-7-5-9-19-10-12-22-13-11-19;/h3-13H2,1-2H3,(H3,15,16,17);1H
InChIKeyPPVYIOJRDNPLPD-UHFFFAOYSA-N
XLogP-0.10
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 5-0.10
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-(4-morpholin-4-ylbutyl)-2-propylguanidine;hydroiodide
CID 111059844
1-[2-[ethyl(propyl)amino]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111600589
3-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111077888
2-(3-ethyl-2-morpholin-4-ylpentyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111041688
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111804104
2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111975360
1-[4-(N-methylanilino)butyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111078602
1-(4-methylpentyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111054905
2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111752129
1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111057007
tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide
CID 110026996
2-(3-ethyl-2-pyrrolidin-1-ylpentyl)-1-(3-morpholin-4-ylpropyl)guanidine
CID 111042205

Frequently Asked Questions

What is the IUPAC name of 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111066384) is 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCS(=O)(=O)N(C)CCC/N=C(\N)NCCCN1CCOCC1.I.
What is the InChIKey of 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is PPVYIOJRDNPLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N5O3S.HI/c1-3-23(20,21)18(2)8-4-6-16-14(15)17-7-5-9-19-10-12-22-13-11-19;/h3-13H2,1-2H3,(H3,15,16,17);1H.
What are the key properties of 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 477.41 g/mol, XLogP of -0.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111066384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).