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

C28H52N2O3 — CID 134310161

IUPAC2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-[4-(tert-butylamino)cyclohexyl]-4-methylpentan-3-one
SMILESCC(C)C(=O)C(CC1CCC(NC(C)(C)C)CC1)N(CC(=O)C(C)(C)C)CC(=O)C(C)(C)C
InChIInChI=1S/C28H52N2O3/c1-19(2)25(33)22(16-20-12-14-21(15-13-20)29-28(9,10)11)30(17-23(31)26(3,4)5)18-24(32)27(6,7)8/h19-22,29H,12-18H2,1-11H3
InChIKeyLEBGCKOEFSHVOO-UHFFFAOYSA-N
MW464.74 g/mol
LogP5.45
Rot. Bonds10

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

2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-[4-(tert-butylamino)cyclohexyl]-4-methylpentan-3-one (PubChem CID 134310161) has the molecular formula C28H52N2O3 and a molecular weight of 464.74 g/mol. Its IUPAC name is 2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-[4-(tert-butylamino)cyclohexyl]-4-methylpentan-3-one.

Molecular Properties

Compound Name2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-[4-(tert-butylamino)cyclohexyl]-4-methylpentan-3-one
PubChem CID134310161
Molecular FormulaC28H52N2O3
Molecular Weight464.74 g/mol
Exact Mass464.40
IUPAC Name2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-[4-(tert-butylamino)cyclohexyl]-4-methylpentan-3-one
SMILESCC(C)C(=O)C(CC1CCC(NC(C)(C)C)CC1)N(CC(=O)C(C)(C)C)CC(=O)C(C)(C)C
InChIInChI=1S/C28H52N2O3/c1-19(2)25(33)22(16-20-12-14-21(15-13-20)29-28(9,10)11)30(17-23(31)26(3,4)5)18-24(32)27(6,7)8/h19-22,29H,12-18H2,1-11H3
InChIKeyLEBGCKOEFSHVOO-UHFFFAOYSA-N
XLogP5.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-[4-(tert-butylamino)cyclohexyl]-4-methylpentan-3-one?
The IUPAC name of 2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-[4-(tert-butylamino)cyclohexyl]-4-methylpentan-3-one (CID 134310161) is 2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-[4-(tert-butylamino)cyclohexyl]-4-methylpentan-3-one.
What is the SMILES notation for 2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-[4-(tert-butylamino)cyclohexyl]-4-methylpentan-3-one?
The canonical SMILES for 2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-[4-(tert-butylamino)cyclohexyl]-4-methylpentan-3-one is CC(C)C(=O)C(CC1CCC(NC(C)(C)C)CC1)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-[4-(tert-butylamino)cyclohexyl]-4-methylpentan-3-one?
The InChIKey is LEBGCKOEFSHVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O3/c1-19(2)25(33)22(16-20-12-14-21(15-13-20)29-28(9,10)11)30(17-23(31)26(3,4)5)18-24(32)27(6,7)8/h19-22,29H,12-18H2,1-11H3.
What are the key properties of 2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-[4-(tert-butylamino)cyclohexyl]-4-methylpentan-3-one?
2-[bis(3,3-dimethyl-2-oxobutyl)amino]-1-[4-(tert-butylamino)cyclohexyl]-4-methylpentan-3-one has a molecular weight of 464.74 g/mol, XLogP of 5.45, 10 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-[4-(tert-butylamino)cyclohexyl]-4-methylpentan-3-one is sourced from PubChem (CID 134310161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).