1-[bis(2-oxobutyl)amino]-3-methylbutan-2-one

C13H23NO3 — CID 135280790

IUPAC1-[bis(2-oxobutyl)amino]-3-methylbutan-2-one
SMILESCCC(=O)CN(CC(=O)CC)CC(=O)C(C)C
InChIInChI=1S/C13H23NO3/c1-5-11(15)7-14(8-12(16)6-2)9-13(17)10(3)4/h10H,5-9H2,1-4H3
InChIKeyAHCFOTAPGPQDDJ-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.47
Rot. Bonds9

About 1-[bis(2-oxobutyl)amino]-3-methylbutan-2-one

1-[bis(2-oxobutyl)amino]-3-methylbutan-2-one (PubChem CID 135280790) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-[bis(2-oxobutyl)amino]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[bis(2-oxobutyl)amino]-3-methylbutan-2-one
PubChem CID135280790
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name1-[bis(2-oxobutyl)amino]-3-methylbutan-2-one
SMILESCCC(=O)CN(CC(=O)CC)CC(=O)C(C)C
InChIInChI=1S/C13H23NO3/c1-5-11(15)7-14(8-12(16)6-2)9-13(17)10(3)4/h10H,5-9H2,1-4H3
InChIKeyAHCFOTAPGPQDDJ-UHFFFAOYSA-N
XLogP1.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-[bis(3-methyl-2-oxobutyl)amino]ethyl-(2-oxopropyl)amino]ethyl-(2-oxobutyl)amino]-3-methylbutan-2-one
CID 145053842
2-[(2-amino-2-oxoethyl)-(2-oxobutyl)amino]acetamide
CID 62922447
1-[bis[(propan-2-ylamino)methyl]amino]-3-methylbutan-2-one
CID 155409559
1-[butan-2-yl(methyl)amino]butan-2-one
CID 62039500
1-[butan-2-yl(methyl)amino]-3-methylbutan-2-one
CID 79395639
aluminum;2-methylpentan-3-one;triiodide
CID 163663533
4-methyl-1-[3-methylbutyl(3-oxopentyl)amino]pentan-3-one
CID 121263417
N,2-dimethyl-N-(3-methyl-2-oxobutyl)propanamide
CID 58885009
3-methyl-1-[propan-2-yl(sulfanyl)amino]butan-2-one
CID 155097445
1-[2-[2-[2-[bis(3-methyl-2-oxobutyl)amino]ethoxy]ethoxy]ethyl-(2-oxopropyl)amino]-3-methylbutan-2-one
CID 146611862
1-[[(2S)-1-aminopropan-2-yl]-ethylamino]butan-2-one
CID 89221095
1-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbutan-2-one
CID 107481284

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-oxobutyl)amino]-3-methylbutan-2-one?
The IUPAC name of 1-[bis(2-oxobutyl)amino]-3-methylbutan-2-one (CID 135280790) is 1-[bis(2-oxobutyl)amino]-3-methylbutan-2-one.
What is the SMILES notation for 1-[bis(2-oxobutyl)amino]-3-methylbutan-2-one?
The canonical SMILES for 1-[bis(2-oxobutyl)amino]-3-methylbutan-2-one is CCC(=O)CN(CC(=O)CC)CC(=O)C(C)C.
What is the InChIKey of 1-[bis(2-oxobutyl)amino]-3-methylbutan-2-one?
The InChIKey is AHCFOTAPGPQDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-11(15)7-14(8-12(16)6-2)9-13(17)10(3)4/h10H,5-9H2,1-4H3.
What are the key properties of 1-[bis(2-oxobutyl)amino]-3-methylbutan-2-one?
1-[bis(2-oxobutyl)amino]-3-methylbutan-2-one has a molecular weight of 241.33 g/mol, XLogP of 1.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-oxobutyl)amino]-3-methylbutan-2-one is sourced from PubChem (CID 135280790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).