1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine

C13H30N4O3S — CID 111709781

IUPAC1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCC(OC)C(C)(C)C
InChIInChI=1S/C13H30N4O3S/c1-7-21(18,19)17-9-8-15-12(14-5)16-10-11(20-6)13(2,3)4/h11,17H,7-10H2,1-6H3,(H2,14,15,16)
InChIKeyIPYUVKHMBRRPQF-UHFFFAOYSA-N
MW322.48 g/mol
LogP0.15
Rot. Bonds8

About 1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine

1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine (PubChem CID 111709781) has the molecular formula C13H30N4O3S and a molecular weight of 322.48 g/mol. Its IUPAC name is 1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
PubChem CID111709781
Molecular FormulaC13H30N4O3S
Molecular Weight322.48 g/mol
Exact Mass322.20
IUPAC Name1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCC(OC)C(C)(C)C
InChIInChI=1S/C13H30N4O3S/c1-7-21(18,19)17-9-8-15-12(14-5)16-10-11(20-6)13(2,3)4/h11,17H,7-10H2,1-6H3,(H2,14,15,16)
InChIKeyIPYUVKHMBRRPQF-UHFFFAOYSA-N
XLogP0.15
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 50.15
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

N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111709518
1-(2-ethylbutyl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 111890423
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111710031
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111711079
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111990445
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111711332
1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710006
3-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111710045
methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111711118
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709571
ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate
CID 111710307
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine
CID 111710335

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine (CID 111709781) is 1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine is CCS(=O)(=O)NCCN/C(=N\C)NCC(OC)C(C)(C)C.
What is the InChIKey of 1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The InChIKey is IPYUVKHMBRRPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4O3S/c1-7-21(18,19)17-9-8-15-12(14-5)16-10-11(20-6)13(2,3)4/h11,17H,7-10H2,1-6H3,(H2,14,15,16).
What are the key properties of 1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine has a molecular weight of 322.48 g/mol, XLogP of 0.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine is sourced from PubChem (CID 111709781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).