1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine

C13H29N3O3S — CID 111716954

IUPAC1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
SMILESCCOC(CCN/C(=N/C)NCCS(C)(=O)=O)C(C)C
InChIInChI=1S/C13H29N3O3S/c1-6-19-12(11(2)3)7-8-15-13(14-4)16-9-10-20(5,17)18/h11-12H,6-10H2,1-5H3,(H2,14,15,16)
InChIKeyQAWZLKUMDQUNMF-UHFFFAOYSA-N
MW307.46 g/mol
LogP0.65
Rot. Bonds9

About 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine (PubChem CID 111716954) has the molecular formula C13H29N3O3S and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
PubChem CID111716954
Molecular FormulaC13H29N3O3S
Molecular Weight307.46 g/mol
Exact Mass307.19
IUPAC Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
SMILESCCOC(CCN/C(=N/C)NCCS(C)(=O)=O)C(C)C
InChIInChI=1S/C13H29N3O3S/c1-6-19-12(11(2)3)7-8-15-13(14-4)16-9-10-20(5,17)18/h11-12H,6-10H2,1-5H3,(H2,14,15,16)
InChIKeyQAWZLKUMDQUNMF-UHFFFAOYSA-N
XLogP0.65
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111718491
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
1-[3-(benzenesulfonyl)propyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718082
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111716960
1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717144
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111718679
1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717517
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111716942
1-(2-ethoxyethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111896585
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717474
1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718688
2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111716928

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine (CID 111716954) is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine is CCOC(CCN/C(=N/C)NCCS(C)(=O)=O)C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine?
The InChIKey is QAWZLKUMDQUNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O3S/c1-6-19-12(11(2)3)7-8-15-13(14-4)16-9-10-20(5,17)18/h11-12H,6-10H2,1-5H3,(H2,14,15,16).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine?
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine has a molecular weight of 307.46 g/mol, XLogP of 0.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 111716954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).