1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine

C16H28N4O3S — CID 111417447

IUPAC1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine
SMILESCCN/C(=N\CCCOc1ccccc1)NCCCNS(C)(=O)=O
InChIInChI=1S/C16H28N4O3S/c1-3-17-16(18-11-7-13-20-24(2,21)22)19-12-8-14-23-15-9-5-4-6-10-15/h4-6,9-10,20H,3,7-8,11-14H2,1-2H3,(H2,17,18,19)
InChIKeyJANYJEZNFMBCFX-UHFFFAOYSA-N
MW356.49 g/mol
LogP0.95
Rot. Bonds11

About 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine

1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine (PubChem CID 111417447) has the molecular formula C16H28N4O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine
PubChem CID111417447
Molecular FormulaC16H28N4O3S
Molecular Weight356.49 g/mol
Exact Mass356.19
IUPAC Name1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine
SMILESCCN/C(=N\CCCOc1ccccc1)NCCCNS(C)(=O)=O
InChIInChI=1S/C16H28N4O3S/c1-3-17-16(18-11-7-13-20-24(2,21)22)19-12-8-14-23-15-9-5-4-6-10-15/h4-6,9-10,20H,3,7-8,11-14H2,1-2H3,(H2,17,18,19)
InChIKeyJANYJEZNFMBCFX-UHFFFAOYSA-N
XLogP0.95
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110974594
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417896
2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111239425
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372486
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006676
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine
CID 109418578
1-(3,3-diphenylpropyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 111233665
1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833655
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-phenoxypropyl)guanidine
CID 111418357
N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide
CID 111005793
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine
CID 111005993
1-ethyl-2-(3-phenoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778957

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine (CID 111417447) is 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine is CCN/C(=N\CCCOc1ccccc1)NCCCNS(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine?
The InChIKey is JANYJEZNFMBCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S/c1-3-17-16(18-11-7-13-20-24(2,21)22)19-12-8-14-23-15-9-5-4-6-10-15/h4-6,9-10,20H,3,7-8,11-14H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine?
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine has a molecular weight of 356.49 g/mol, XLogP of 0.95, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 111417447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).