1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one

C13H25N3O2 — CID 60894223

IUPAC1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one
SMILESCC(=O)N1CCN(C(=O)CCNC(C)(C)C)CC1
InChIInChI=1S/C13H25N3O2/c1-11(17)15-7-9-16(10-8-15)12(18)5-6-14-13(2,3)4/h14H,5-10H2,1-4H3
InChIKeyLVLKEZHHIAVZDG-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.46
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one

1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one (PubChem CID 60894223) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one
PubChem CID60894223
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one
SMILESCC(=O)N1CCN(C(=O)CCNC(C)(C)C)CC1
InChIInChI=1S/C13H25N3O2/c1-11(17)15-7-9-16(10-8-15)12(18)5-6-14-13(2,3)4/h14H,5-10H2,1-4H3
InChIKeyLVLKEZHHIAVZDG-UHFFFAOYSA-N
XLogP0.46
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-propanoylpiperazin-1-yl)ethyl]propanamide
CID 718529
N-{2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl}-2,2-dimethylpropanamide
CID 832086
3-Amino-1-piperazin-1-yl-propan-1-one
CID 2756536
2-Methyl-1-(piperazin-1-yl)propan-1-one
CID 2761409
1-(4-Acetylpiperazin-1-yl)-3-aminopropan-1-one--hydrogen chloride (1/1)
CID 2756284
3-Amino-1-(4-methylpiperazin-1-yl)propan-1-one--hydrogen chloride (1/2)
CID 2756501
3-Amino-1-(4-methylpiperazin-1-yl)propan-1-one
CID 2756502
1-(2,2-Dimethylpropanoyl)piperazine
CID 2761408
2-Methyl-1-(piperazin-1-yl)propan-1-one hydrochloride
CID 16248995
1-(4-(3-Aminopropyl)piperazin-1-yl)ethanone
CID 16792591
1-tert-Butyl-2-piperazinone
CID 23081084
1-(3,3-Dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one
CID 58562017

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one (CID 60894223) is 1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one is CC(=O)N1CCN(C(=O)CCNC(C)(C)C)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one?
The InChIKey is LVLKEZHHIAVZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-11(17)15-7-9-16(10-8-15)12(18)5-6-14-13(2,3)4/h14H,5-10H2,1-4H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one?
1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one has a molecular weight of 255.36 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one is sourced from PubChem (CID 60894223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).