1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine

C16H34N4O3S — CID 111623870

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCNS(C)(=O)=O)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C16H34N4O3S/c1-16(2,3)14-13(8-6-11-23-14)12-19-15(17-4)18-9-7-10-20-24(5,21)22/h13-14,20H,6-12H2,1-5H3,(H2,17,18,19)
InChIKeyHKQYBLWNVPXFMP-UHFFFAOYSA-N
MW362.54 g/mol
LogP0.93
Rot. Bonds7

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine

1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine (PubChem CID 111623870) has the molecular formula C16H34N4O3S and a molecular weight of 362.54 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
PubChem CID111623870
Molecular FormulaC16H34N4O3S
Molecular Weight362.54 g/mol
Exact Mass362.24
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCNS(C)(=O)=O)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C16H34N4O3S/c1-16(2,3)14-13(8-6-11-23-14)12-19-15(17-4)18-9-7-10-20-24(5,21)22/h13-14,20H,6-12H2,1-5H3,(H2,17,18,19)
InChIKeyHKQYBLWNVPXFMP-UHFFFAOYSA-N
XLogP0.93
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 50.93
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

1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111623010
N-[2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111623824
1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine
CID 111428538
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111624034
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111623616
1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111623268
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111624519
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111623741
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111624516
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111623674
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111624515
1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine
CID 111622906

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine (CID 111623870) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine is C/N=C(\NCCCNS(C)(=O)=O)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine?
The InChIKey is HKQYBLWNVPXFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O3S/c1-16(2,3)14-13(8-6-11-23-14)12-19-15(17-4)18-9-7-10-20-24(5,21)22/h13-14,20H,6-12H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine has a molecular weight of 362.54 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine is sourced from PubChem (CID 111623870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).