1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine

C16H37N5O3S — CID 111651076

IUPAC1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)NCCN(C)CCCOC
InChIInChI=1S/C16H37N5O3S/c1-6-17-16(19-11-14-20(3)12-9-15-24-5)18-10-8-13-21(4)25(22,23)7-2/h6-15H2,1-5H3,(H2,17,18,19)
InChIKeyNSAHIRXUDJUSNR-UHFFFAOYSA-N
MW379.57 g/mol
LogP0.18
Rot. Bonds14

About 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine

1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine (PubChem CID 111651076) has the molecular formula C16H37N5O3S and a molecular weight of 379.57 g/mol. Its IUPAC name is 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
PubChem CID111651076
Molecular FormulaC16H37N5O3S
Molecular Weight379.57 g/mol
Exact Mass379.26
IUPAC Name1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)NCCN(C)CCCOC
InChIInChI=1S/C16H37N5O3S/c1-6-17-16(19-11-14-20(3)12-9-15-24-5)18-10-8-13-21(4)25(22,23)7-2/h6-15H2,1-5H3,(H2,17,18,19)
InChIKeyNSAHIRXUDJUSNR-UHFFFAOYSA-N
XLogP0.18
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 50.18
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'}

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Related Compounds

1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941605
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975626
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651576
1,3-diethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 110915630
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652560
2-(4-ethoxybutyl)-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652936
1-butyl-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111151522
ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate
CID 111651022
N-ethyl-2-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111651521
ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111651021
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236219
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylpentyl)guanidine
CID 111942899

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine (CID 111651076) is 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine is CCN/C(=N\CCCN(C)S(=O)(=O)CC)NCCN(C)CCCOC.
What is the InChIKey of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The InChIKey is NSAHIRXUDJUSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H37N5O3S/c1-6-17-16(19-11-14-20(3)12-9-15-24-5)18-10-8-13-21(4)25(22,23)7-2/h6-15H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine has a molecular weight of 379.57 g/mol, XLogP of 0.18, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine is sourced from PubChem (CID 111651076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).