2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-(tert-butylamino)-4-methylpentan-3-one

C22H42N2O3 — CID 134310152

IUPAC2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-(tert-butylamino)-4-methylpentan-3-one
SMILESCC(C)C(=O)C(CNC(C)(C)C)N(CC(=O)C(C)(C)C)CC(=O)C(C)(C)C
InChIInChI=1S/C22H42N2O3/c1-15(2)19(27)16(12-23-22(9,10)11)24(13-17(25)20(3,4)5)14-18(26)21(6,7)8/h15-16,23H,12-14H2,1-11H3
InChIKeyCOXCQCFXEXQOCX-UHFFFAOYSA-N
MW382.59 g/mol
LogP3.50
Rot. Bonds9

About 2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-(tert-butylamino)-4-methylpentan-3-one

2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-(tert-butylamino)-4-methylpentan-3-one (PubChem CID 134310152) has the molecular formula C22H42N2O3 and a molecular weight of 382.59 g/mol. Its IUPAC name is 2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-(tert-butylamino)-4-methylpentan-3-one.

Molecular Properties

Compound Name2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-(tert-butylamino)-4-methylpentan-3-one
PubChem CID134310152
Molecular FormulaC22H42N2O3
Molecular Weight382.59 g/mol
Exact Mass382.32
IUPAC Name2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-(tert-butylamino)-4-methylpentan-3-one
SMILESCC(C)C(=O)C(CNC(C)(C)C)N(CC(=O)C(C)(C)C)CC(=O)C(C)(C)C
InChIInChI=1S/C22H42N2O3/c1-15(2)19(27)16(12-23-22(9,10)11)24(13-17(25)20(3,4)5)14-18(26)21(6,7)8/h15-16,23H,12-14H2,1-11H3
InChIKeyCOXCQCFXEXQOCX-UHFFFAOYSA-N
XLogP3.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-[4-(tert-butylamino)cyclohexyl]-4-methylpentan-3-one
CID 134310161
2-(tert-butylamino)-4-methylpentan-3-one
CID 134376563
1-[2-hydroxypropyl(methyl)amino]-3,3-dimethylbutan-2-one
CID 62333398
3-(tert-butylamino)-2-hydroxypropanoic acid
CID 83694818
tert-butyl 3-(tert-butylamino)-2-methylpropanoate
CID 46318602
methyl 4-(tert-butylamino)-3-methylbutanoate
CID 13402644
1-(tert-butylamino)propan-2-ol;formic acid
CID 158906125
1-[ethyl(methyl)amino]-3,3-dimethylbutan-2-one
CID 43794888
2-[2-[carboxymethyl-(3,3-dimethyl-2-oxobutyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid
CID 147199567
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
N-(3,3-dimethyl-2-oxobutyl)-N-methylacetamide
CID 58992304

Frequently Asked Questions

What is the IUPAC name of 2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-(tert-butylamino)-4-methylpentan-3-one?
The IUPAC name of 2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-(tert-butylamino)-4-methylpentan-3-one (CID 134310152) is 2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-(tert-butylamino)-4-methylpentan-3-one.
What is the SMILES notation for 2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-(tert-butylamino)-4-methylpentan-3-one?
The canonical SMILES for 2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-(tert-butylamino)-4-methylpentan-3-one is CC(C)C(=O)C(CNC(C)(C)C)N(CC(=O)C(C)(C)C)CC(=O)C(C)(C)C.
What is the InChIKey of 2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-(tert-butylamino)-4-methylpentan-3-one?
The InChIKey is COXCQCFXEXQOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O3/c1-15(2)19(27)16(12-23-22(9,10)11)24(13-17(25)20(3,4)5)14-18(26)21(6,7)8/h15-16,23H,12-14H2,1-11H3.
What are the key properties of 2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-(tert-butylamino)-4-methylpentan-3-one?
2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-(tert-butylamino)-4-methylpentan-3-one has a molecular weight of 382.59 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-(tert-butylamino)-4-methylpentan-3-one is sourced from PubChem (CID 134310152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).