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

C13H30N4O3S — CID 111236219

IUPAC1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)NC(C)COC
InChIInChI=1S/C13H30N4O3S/c1-6-14-13(16-12(3)11-20-5)15-9-8-10-17(4)21(18,19)7-2/h12H,6-11H2,1-5H3,(H2,14,15,16)
InChIKeyPUXZBWYRXZCKQH-UHFFFAOYSA-N
MW322.48 g/mol
LogP0.25
Rot. Bonds10

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

1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 111236219) has the molecular formula C13H30N4O3S and a molecular weight of 322.48 g/mol. Its IUPAC name is 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-methoxypropan-2-yl)guanidine
PubChem CID111236219
Molecular FormulaC13H30N4O3S
Molecular Weight322.48 g/mol
Exact Mass322.20
IUPAC Name1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)NC(C)COC
InChIInChI=1S/C13H30N4O3S/c1-6-14-13(16-12(3)11-20-5)15-9-8-10-17(4)21(18,19)7-2/h12H,6-11H2,1-5H3,(H2,14,15,16)
InChIKeyPUXZBWYRXZCKQH-UHFFFAOYSA-N
XLogP0.25
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 50.25
H-Bond Donors ≤ 52
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'}

Analyze 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-methoxypropan-2-yl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941605
1,3-diethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 110915630
1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide
CID 111235092
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237729
2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235657
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975626
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651076
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978644
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylpentyl)guanidine
CID 111942899
methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate
CID 111234359
1-ethyl-3-(1-methoxypropan-2-yl)-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111234572
2-(2-butoxyethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111238012

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-methoxypropan-2-yl)guanidine (CID 111236219) is 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-methoxypropan-2-yl)guanidine is CCN/C(=N\CCCN(C)S(=O)(=O)CC)NC(C)COC.
What is the InChIKey of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is PUXZBWYRXZCKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4O3S/c1-6-14-13(16-12(3)11-20-5)15-9-8-10-17(4)21(18,19)7-2/h12H,6-11H2,1-5H3,(H2,14,15,16).
What are the key properties of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-methoxypropan-2-yl)guanidine?
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 322.48 g/mol, XLogP of 0.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111236219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).