3,5,5,6-tetramethyl-N-[2-(3,3,5-trimethylhexanoylamino)butan-2-yl]heptanamide

C24H48N2O2 — CID 167176337

IUPAC3,5,5,6-tetramethyl-N-[2-(3,3,5-trimethylhexanoylamino)butan-2-yl]heptanamide
SMILESCCC(C)(NC(=O)CC(C)CC(C)(C)C(C)C)NC(=O)CC(C)(C)CC(C)C
InChIInChI=1S/C24H48N2O2/c1-12-24(11,26-21(28)16-22(7,8)14-17(2)3)25-20(27)13-19(6)15-23(9,10)18(4)5/h17-19H,12-16H2,1-11H3,(H,25,27)(H,26,28)
InChIKeyYVUSZIVUQQNZHQ-UHFFFAOYSA-N
MW396.66 g/mol
LogP5.91
Rot. Bonds12

About 3,5,5,6-tetramethyl-N-[2-(3,3,5-trimethylhexanoylamino)butan-2-yl]heptanamide

3,5,5,6-tetramethyl-N-[2-(3,3,5-trimethylhexanoylamino)butan-2-yl]heptanamide (PubChem CID 167176337) has the molecular formula C24H48N2O2 and a molecular weight of 396.66 g/mol. Its IUPAC name is 3,5,5,6-tetramethyl-N-[2-(3,3,5-trimethylhexanoylamino)butan-2-yl]heptanamide.

Molecular Properties

Compound Name3,5,5,6-tetramethyl-N-[2-(3,3,5-trimethylhexanoylamino)butan-2-yl]heptanamide
PubChem CID167176337
Molecular FormulaC24H48N2O2
Molecular Weight396.66 g/mol
Exact Mass396.37
IUPAC Name3,5,5,6-tetramethyl-N-[2-(3,3,5-trimethylhexanoylamino)butan-2-yl]heptanamide
SMILESCCC(C)(NC(=O)CC(C)CC(C)(C)C(C)C)NC(=O)CC(C)(C)CC(C)C
InChIInChI=1S/C24H48N2O2/c1-12-24(11,26-21(28)16-22(7,8)14-17(2)3)25-20(27)13-19(6)15-23(9,10)18(4)5/h17-19H,12-16H2,1-11H3,(H,25,27)(H,26,28)
InChIKeyYVUSZIVUQQNZHQ-UHFFFAOYSA-N
XLogP5.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-N-(2,4,4,5-tetramethylhexyl)hexanamide
CID 155456074
ethane;methanamine;N,3,3,5-tetramethylhexanamide
CID 177024213
N-(1-amino-2,4-dimethylpentan-2-yl)-3-methylpentanamide
CID 114875694
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide
CID 61120416
N-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylhexanamide
CID 43500958
3-methyl-5-(3-methylpentan-3-ylamino)-5-oxopentanoic acid
CID 106328220
N-(1-hydroxy-2-methylbutan-2-yl)-3-methylpentanamide
CID 114875408
N-(1-hydroxy-2-methylbutan-2-yl)-3-methylbutanamide
CID 64556014
N-(4-hydroxy-2-methylbutan-2-yl)-3,5,5-trimethylhexanamide
CID 115968914
2-methyl-2-(3-methylhexanoylamino)butanoic acid
CID 119199351
3,3-dimethyl-N-propan-2-ylpentanamide
CID 89006014
4,4,6-trimethyl-2-oxoheptanoyl chloride
CID 88803319

Frequently Asked Questions

What is the IUPAC name of 3,5,5,6-tetramethyl-N-[2-(3,3,5-trimethylhexanoylamino)butan-2-yl]heptanamide?
The IUPAC name of 3,5,5,6-tetramethyl-N-[2-(3,3,5-trimethylhexanoylamino)butan-2-yl]heptanamide (CID 167176337) is 3,5,5,6-tetramethyl-N-[2-(3,3,5-trimethylhexanoylamino)butan-2-yl]heptanamide.
What is the SMILES notation for 3,5,5,6-tetramethyl-N-[2-(3,3,5-trimethylhexanoylamino)butan-2-yl]heptanamide?
The canonical SMILES for 3,5,5,6-tetramethyl-N-[2-(3,3,5-trimethylhexanoylamino)butan-2-yl]heptanamide is CCC(C)(NC(=O)CC(C)CC(C)(C)C(C)C)NC(=O)CC(C)(C)CC(C)C.
What is the InChIKey of 3,5,5,6-tetramethyl-N-[2-(3,3,5-trimethylhexanoylamino)butan-2-yl]heptanamide?
The InChIKey is YVUSZIVUQQNZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N2O2/c1-12-24(11,26-21(28)16-22(7,8)14-17(2)3)25-20(27)13-19(6)15-23(9,10)18(4)5/h17-19H,12-16H2,1-11H3,(H,25,27)(H,26,28).
What are the key properties of 3,5,5,6-tetramethyl-N-[2-(3,3,5-trimethylhexanoylamino)butan-2-yl]heptanamide?
3,5,5,6-tetramethyl-N-[2-(3,3,5-trimethylhexanoylamino)butan-2-yl]heptanamide has a molecular weight of 396.66 g/mol, XLogP of 5.91, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5,6-tetramethyl-N-[2-(3,3,5-trimethylhexanoylamino)butan-2-yl]heptanamide is sourced from PubChem (CID 167176337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).