1-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropan-1-one

C28H56N4O2 — CID 163870468

IUPAC1-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(C)(C)C)CC1.CN(C1CCN(C(=O)C(C)(C)C)CC1)C(C)(C)C
InChIInChI=1S/C15H30N2O.C13H26N2O/c1-14(2,3)13(18)17-10-8-12(9-11-17)16(7)15(4,5)6;1-12(2,3)11(16)14-7-9-15(10-8-14)13(4,5)6/h12H,8-11H2,1-7H3;7-10H2,1-6H3
InChIKeyPKIVOQDGDWPPOC-UHFFFAOYSA-N
MW480.78 g/mol
LogP4.73
Rot. Bonds1

About 1-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropan-1-one

1-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropan-1-one (PubChem CID 163870468) has the molecular formula C28H56N4O2 and a molecular weight of 480.78 g/mol. Its IUPAC name is 1-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropan-1-one
PubChem CID163870468
Molecular FormulaC28H56N4O2
Molecular Weight480.78 g/mol
Exact Mass480.44
IUPAC Name1-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(C)(C)C)CC1.CN(C1CCN(C(=O)C(C)(C)C)CC1)C(C)(C)C
InChIInChI=1S/C15H30N2O.C13H26N2O/c1-14(2,3)13(18)17-10-8-12(9-11-17)16(7)15(4,5)6;1-12(2,3)11(16)14-7-9-15(10-8-14)13(4,5)6/h12H,8-11H2,1-7H3;7-10H2,1-6H3
InChIKeyPKIVOQDGDWPPOC-UHFFFAOYSA-N
XLogP4.73
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.78
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropan-1-one (CID 163870468) is 1-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(C(C)(C)C)CC1.CN(C1CCN(C(=O)C(C)(C)C)CC1)C(C)(C)C.
What is the InChIKey of 1-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropan-1-one?
The InChIKey is PKIVOQDGDWPPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O.C13H26N2O/c1-14(2,3)13(18)17-10-8-12(9-11-17)16(7)15(4,5)6;1-12(2,3)11(16)14-7-9-15(10-8-14)13(4,5)6/h12H,8-11H2,1-7H3;7-10H2,1-6H3.
What are the key properties of 1-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropan-1-one?
1-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropan-1-one has a molecular weight of 480.78 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 163870468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).