3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine

C13H28N4O2S — CID 109496490

IUPAC3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\CCCNS(C)(=O)=O)NCC
InChIInChI=1S/C13H28N4O2S/c1-5-7-8-12-17(3)13(14-6-2)15-10-9-11-16-20(4,18)19/h5,16H,1,6-12H2,2-4H3,(H,14,15)
InChIKeyCIFSMFUMOZLGCG-UHFFFAOYSA-N
MW304.46 g/mol
LogP0.79
Rot. Bonds10

About 3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine

3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine (PubChem CID 109496490) has the molecular formula C13H28N4O2S and a molecular weight of 304.46 g/mol. Its IUPAC name is 3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine
PubChem CID109496490
Molecular FormulaC13H28N4O2S
Molecular Weight304.46 g/mol
Exact Mass304.19
IUPAC Name3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\CCCNS(C)(=O)=O)NCC
InChIInChI=1S/C13H28N4O2S/c1-5-7-8-12-17(3)13(14-6-2)15-10-9-11-16-20(4,18)19/h5,16H,1,6-12H2,2-4H3,(H,14,15)
InChIKeyCIFSMFUMOZLGCG-UHFFFAOYSA-N
XLogP0.79
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109498492
N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]benzamide
CID 109498538
3-ethyl-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499551
2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484295
2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483981
2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109496336
N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109496557
3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109484122
3-ethyl-2-[3-(4-hydroxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497347
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498804
3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286905
3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 109483101

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine?
The IUPAC name of 3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine (CID 109496490) is 3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\CCCNS(C)(=O)=O)NCC.
What is the InChIKey of 3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine?
The InChIKey is CIFSMFUMOZLGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2S/c1-5-7-8-12-17(3)13(14-6-2)15-10-9-11-16-20(4,18)19/h5,16H,1,6-12H2,2-4H3,(H,14,15).
What are the key properties of 3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine?
3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine has a molecular weight of 304.46 g/mol, XLogP of 0.79, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109496490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).