1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine

C14H32N4O2S — CID 111247973

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C14H32N4O2S/c1-12(2)18(13(3)4)10-9-17-14(15-5)16-8-7-11-21(6,19)20/h12-13H,7-11H2,1-6H3,(H2,15,16,17)
InChIKeyFNFWEWWTVJXMRR-UHFFFAOYSA-N
MW320.50 g/mol
LogP0.70
Rot. Bonds9

About 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine (PubChem CID 111247973) has the molecular formula C14H32N4O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
PubChem CID111247973
Molecular FormulaC14H32N4O2S
Molecular Weight320.50 g/mol
Exact Mass320.22
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C14H32N4O2S/c1-12(2)18(13(3)4)10-9-17-14(15-5)16-8-7-11-21(6,19)20/h12-13H,7-11H2,1-6H3,(H2,15,16,17)
InChIKeyFNFWEWWTVJXMRR-UHFFFAOYSA-N
XLogP0.70
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 50.70
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'}

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Related Compounds

1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111691437
1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111248738
2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine
CID 110978687
2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine
CID 111178214
1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111247040
2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111943074
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111180111
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111247268
methyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111247572
1-butyl-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692306
methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111692185
methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 111692592

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine (CID 111247973) is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine is C/N=C(\NCCCS(C)(=O)=O)NCCN(C(C)C)C(C)C.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The InChIKey is FNFWEWWTVJXMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4O2S/c1-12(2)18(13(3)4)10-9-17-14(15-5)16-8-7-11-21(6,19)20/h12-13H,7-11H2,1-6H3,(H2,15,16,17).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine has a molecular weight of 320.50 g/mol, XLogP of 0.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111247973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).