4-[butyl-[7-(dimethylamino)-2-ethenyl-2-methylhepta-3,5-diynyl]amino]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C22H37N3O4S — CID 134394985

IUPAC4-[butyl-[7-(dimethylamino)-2-ethenyl-2-methylhepta-3,5-diynyl]amino]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC=CC(C)(C#CC#CCN(C)C)CN(CCCC)CCC(C)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C22H37N3O4S/c1-8-10-17-25(18-15-22(4,20(26)23-27)30(7,28)29)19-21(3,9-2)14-12-11-13-16-24(5)6/h9,27H,2,8,10,15-19H2,1,3-7H3,(H,23,26)
InChIKeyBMUNCEZNBFORFI-UHFFFAOYSA-N
MW439.62 g/mol
LogP1.55
Rot. Bonds12

About 4-[butyl-[7-(dimethylamino)-2-ethenyl-2-methylhepta-3,5-diynyl]amino]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

4-[butyl-[7-(dimethylamino)-2-ethenyl-2-methylhepta-3,5-diynyl]amino]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 134394985) has the molecular formula C22H37N3O4S and a molecular weight of 439.62 g/mol. Its IUPAC name is 4-[butyl-[7-(dimethylamino)-2-ethenyl-2-methylhepta-3,5-diynyl]amino]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name4-[butyl-[7-(dimethylamino)-2-ethenyl-2-methylhepta-3,5-diynyl]amino]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID134394985
Molecular FormulaC22H37N3O4S
Molecular Weight439.62 g/mol
Exact Mass439.25
IUPAC Name4-[butyl-[7-(dimethylamino)-2-ethenyl-2-methylhepta-3,5-diynyl]amino]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC=CC(C)(C#CC#CCN(C)C)CN(CCCC)CCC(C)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C22H37N3O4S/c1-8-10-17-25(18-15-22(4,20(26)23-27)30(7,28)29)19-21(3,9-2)14-12-11-13-16-24(5)6/h9,27H,2,8,10,15-19H2,1,3-7H3,(H,23,26)
InChIKeyBMUNCEZNBFORFI-UHFFFAOYSA-N
XLogP1.55
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[butyl-[7-(dimethylamino)-2-ethenyl-2-methylhepta-3,5-diynyl]amino]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide with MolForge

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Related Compounds

N-hydroxy-2-methyl-2-methylsulfonylpentanamide
CID 155407178
N,N-dimethylbutan-1-amine;methanesulfonic acid
CID 174158325
N,N-dibutylbutan-1-amine;ethenesulfonic acid
CID 87668144
(2R)-4-[4-[4-(3-cyanopropoxy)phenyl]-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90116425
2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid
CID 131862284
dimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate
CID 23726696
4-(dibutylamino)-2-methylbutan-2-ol
CID 79361308
N,N-dibutylbutan-1-amine;methyl hydrogen carbonate
CID 175024513
N-butyl-3-(3,3-dimethylbutoxy)-N-methylpropanamide;ethane
CID 155713628
2-hexyl-N-hydroxy-2-methyloctanamide
CID 170033401
N-but-3-enyl-2,2-dimethyl-N-propylpropan-1-amine;ethane
CID 176957810
N-hydroxy-2,2-dimethylheptadecanamide
CID 138558717

Frequently Asked Questions

What is the IUPAC name of 4-[butyl-[7-(dimethylamino)-2-ethenyl-2-methylhepta-3,5-diynyl]amino]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of 4-[butyl-[7-(dimethylamino)-2-ethenyl-2-methylhepta-3,5-diynyl]amino]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 134394985) is 4-[butyl-[7-(dimethylamino)-2-ethenyl-2-methylhepta-3,5-diynyl]amino]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for 4-[butyl-[7-(dimethylamino)-2-ethenyl-2-methylhepta-3,5-diynyl]amino]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for 4-[butyl-[7-(dimethylamino)-2-ethenyl-2-methylhepta-3,5-diynyl]amino]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is C=CC(C)(C#CC#CCN(C)C)CN(CCCC)CCC(C)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of 4-[butyl-[7-(dimethylamino)-2-ethenyl-2-methylhepta-3,5-diynyl]amino]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is BMUNCEZNBFORFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O4S/c1-8-10-17-25(18-15-22(4,20(26)23-27)30(7,28)29)19-21(3,9-2)14-12-11-13-16-24(5)6/h9,27H,2,8,10,15-19H2,1,3-7H3,(H,23,26).
What are the key properties of 4-[butyl-[7-(dimethylamino)-2-ethenyl-2-methylhepta-3,5-diynyl]amino]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
4-[butyl-[7-(dimethylamino)-2-ethenyl-2-methylhepta-3,5-diynyl]amino]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 439.62 g/mol, XLogP of 1.55, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl-[7-(dimethylamino)-2-ethenyl-2-methylhepta-3,5-diynyl]amino]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 134394985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).