N-tert-butyl-2,2-dimethylpropanamide;bis(N-tert-butyl-N,2,2-trimethylpropanamide);2,2,4,4-tetramethylpentan-3-one

C38H79N3O4 — CID 159915109

IUPACN-tert-butyl-2,2-dimethylpropanamide;bis(N-tert-butyl-N,2,2-trimethylpropanamide);2,2,4,4-tetramethylpentan-3-one
SMILESCC(C)(C)C(=O)C(C)(C)C.CC(C)(C)NC(=O)C(C)(C)C.CN(C(=O)C(C)(C)C)C(C)(C)C.CN(C(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/2C10H21NO.C9H19NO.C9H18O/c2*1-9(2,3)8(12)11(7)10(4,5)6;1-8(2,3)7(11)10-9(4,5)6;1-8(2,3)7(10)9(4,5)6/h2*1-7H3;1-6H3,(H,10,11);1-6H3
InChIKeyNXRGBRUKXZXHTJ-UHFFFAOYSA-N
MW642.07 g/mol
LogP9.17
Rot. Bonds

About N-tert-butyl-2,2-dimethylpropanamide;bis(N-tert-butyl-N,2,2-trimethylpropanamide);2,2,4,4-tetramethylpentan-3-one

N-tert-butyl-2,2-dimethylpropanamide;bis(N-tert-butyl-N,2,2-trimethylpropanamide);2,2,4,4-tetramethylpentan-3-one (PubChem CID 159915109) has the molecular formula C38H79N3O4 and a molecular weight of 642.07 g/mol. Its IUPAC name is N-tert-butyl-2,2-dimethylpropanamide;bis(N-tert-butyl-N,2,2-trimethylpropanamide);2,2,4,4-tetramethylpentan-3-one.

Molecular Properties

Compound NameN-tert-butyl-2,2-dimethylpropanamide;bis(N-tert-butyl-N,2,2-trimethylpropanamide);2,2,4,4-tetramethylpentan-3-one
PubChem CID159915109
Molecular FormulaC38H79N3O4
Molecular Weight642.07 g/mol
Exact Mass641.61
IUPAC NameN-tert-butyl-2,2-dimethylpropanamide;bis(N-tert-butyl-N,2,2-trimethylpropanamide);2,2,4,4-tetramethylpentan-3-one
SMILESCC(C)(C)C(=O)C(C)(C)C.CC(C)(C)NC(=O)C(C)(C)C.CN(C(=O)C(C)(C)C)C(C)(C)C.CN(C(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/2C10H21NO.C9H19NO.C9H18O/c2*1-9(2,3)8(12)11(7)10(4,5)6;1-8(2,3)7(11)10-9(4,5)6;1-8(2,3)7(10)9(4,5)6/h2*1-7H3;1-6H3,(H,10,11);1-6H3
InChIKeyNXRGBRUKXZXHTJ-UHFFFAOYSA-N
XLogP9.17
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.07
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,2-dimethylpropanamide;bis(N-tert-butyl-N,2,2-trimethylpropanamide);2,2,4,4-tetramethylpentan-3-one?
The IUPAC name of N-tert-butyl-2,2-dimethylpropanamide;bis(N-tert-butyl-N,2,2-trimethylpropanamide);2,2,4,4-tetramethylpentan-3-one (CID 159915109) is N-tert-butyl-2,2-dimethylpropanamide;bis(N-tert-butyl-N,2,2-trimethylpropanamide);2,2,4,4-tetramethylpentan-3-one.
What is the SMILES notation for N-tert-butyl-2,2-dimethylpropanamide;bis(N-tert-butyl-N,2,2-trimethylpropanamide);2,2,4,4-tetramethylpentan-3-one?
The canonical SMILES for N-tert-butyl-2,2-dimethylpropanamide;bis(N-tert-butyl-N,2,2-trimethylpropanamide);2,2,4,4-tetramethylpentan-3-one is CC(C)(C)C(=O)C(C)(C)C.CC(C)(C)NC(=O)C(C)(C)C.CN(C(=O)C(C)(C)C)C(C)(C)C.CN(C(=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of N-tert-butyl-2,2-dimethylpropanamide;bis(N-tert-butyl-N,2,2-trimethylpropanamide);2,2,4,4-tetramethylpentan-3-one?
The InChIKey is NXRGBRUKXZXHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H21NO.C9H19NO.C9H18O/c2*1-9(2,3)8(12)11(7)10(4,5)6;1-8(2,3)7(11)10-9(4,5)6;1-8(2,3)7(10)9(4,5)6/h2*1-7H3;1-6H3,(H,10,11);1-6H3.
What are the key properties of N-tert-butyl-2,2-dimethylpropanamide;bis(N-tert-butyl-N,2,2-trimethylpropanamide);2,2,4,4-tetramethylpentan-3-one?
N-tert-butyl-2,2-dimethylpropanamide;bis(N-tert-butyl-N,2,2-trimethylpropanamide);2,2,4,4-tetramethylpentan-3-one has a molecular weight of 642.07 g/mol, XLogP of 9.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,2-dimethylpropanamide;bis(N-tert-butyl-N,2,2-trimethylpropanamide);2,2,4,4-tetramethylpentan-3-one is sourced from PubChem (CID 159915109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).