1-[4-[3-(tert-butylamino)propanoyl]piperazin-1-yl]-4,4-dimethylpentan-1-one

C18H35N3O2 — CID 167119689

IUPAC1-[4-[3-(tert-butylamino)propanoyl]piperazin-1-yl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)N1CCN(C(=O)CCNC(C)(C)C)CC1
InChIInChI=1S/C18H35N3O2/c1-17(2,3)9-7-15(22)20-11-13-21(14-12-20)16(23)8-10-19-18(4,5)6/h19H,7-14H2,1-6H3
InChIKeyXBDWLJNUEJVCTE-UHFFFAOYSA-N
MW325.50 g/mol
LogP2.26
Rot. Bonds5

About 1-[4-[3-(tert-butylamino)propanoyl]piperazin-1-yl]-4,4-dimethylpentan-1-one

1-[4-[3-(tert-butylamino)propanoyl]piperazin-1-yl]-4,4-dimethylpentan-1-one (PubChem CID 167119689) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-[4-[3-(tert-butylamino)propanoyl]piperazin-1-yl]-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-[4-[3-(tert-butylamino)propanoyl]piperazin-1-yl]-4,4-dimethylpentan-1-one
PubChem CID167119689
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Name1-[4-[3-(tert-butylamino)propanoyl]piperazin-1-yl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)N1CCN(C(=O)CCNC(C)(C)C)CC1
InChIInChI=1S/C18H35N3O2/c1-17(2,3)9-7-15(22)20-11-13-21(14-12-20)16(23)8-10-19-18(4,5)6/h19H,7-14H2,1-6H3
InChIKeyXBDWLJNUEJVCTE-UHFFFAOYSA-N
XLogP2.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one
CID 60894223
3-(tert-butylamino)-1-(4-tert-butylpiperazin-1-yl)propan-1-one
CID 61430295
3-(tert-butylamino)-1-(4-propylpiperazin-1-yl)propan-1-one
CID 60849525
3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 60851640
4-[3-(tert-butylamino)propanoyl]piperazine-1-sulfonamide
CID 54916794
3-(tert-butylamino)-1-(4-ethylpiperidin-1-yl)propan-1-one
CID 54873639
3-(tert-butylamino)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 94896146
4,4-dimethyl-1-(4-methylpiperidin-1-yl)pentan-1-one
CID 70915057
1-[3-(tert-butylamino)propanoyl]piperidine-3,4-dicarboxylic acid
CID 115918606
1-(4,4-dimethylpentanoyl)piperidine-4-carboxamide
CID 119137408
1-(4,4-dimethylpentanoyl)-4-methylpiperidine-4-carboxylic acid
CID 113354340
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(tert-butylamino)propanoyl]piperazin-1-yl]-4,4-dimethylpentan-1-one?
The IUPAC name of 1-[4-[3-(tert-butylamino)propanoyl]piperazin-1-yl]-4,4-dimethylpentan-1-one (CID 167119689) is 1-[4-[3-(tert-butylamino)propanoyl]piperazin-1-yl]-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-[4-[3-(tert-butylamino)propanoyl]piperazin-1-yl]-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-[4-[3-(tert-butylamino)propanoyl]piperazin-1-yl]-4,4-dimethylpentan-1-one is CC(C)(C)CCC(=O)N1CCN(C(=O)CCNC(C)(C)C)CC1.
What is the InChIKey of 1-[4-[3-(tert-butylamino)propanoyl]piperazin-1-yl]-4,4-dimethylpentan-1-one?
The InChIKey is XBDWLJNUEJVCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-17(2,3)9-7-15(22)20-11-13-21(14-12-20)16(23)8-10-19-18(4,5)6/h19H,7-14H2,1-6H3.
What are the key properties of 1-[4-[3-(tert-butylamino)propanoyl]piperazin-1-yl]-4,4-dimethylpentan-1-one?
1-[4-[3-(tert-butylamino)propanoyl]piperazin-1-yl]-4,4-dimethylpentan-1-one has a molecular weight of 325.50 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(tert-butylamino)propanoyl]piperazin-1-yl]-4,4-dimethylpentan-1-one is sourced from PubChem (CID 167119689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).