(3S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one

C17H30N4O3 — CID 26412996

IUPAC(3S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one
SMILESCC(=O)N1CCN(C(=O)C[C@H]2C(=O)NCCN2CCC(C)C)CC1
InChIInChI=1S/C17H30N4O3/c1-13(2)4-6-20-7-5-18-17(24)15(20)12-16(23)21-10-8-19(9-11-21)14(3)22/h13,15H,4-12H2,1-3H3,(H,18,24)/t15-/m0/s1
InChIKeyYAEVEIJHMGAUJB-HNNXBMFYSA-N
MW338.45 g/mol
LogP-0.09
Rot. Bonds5

About (3S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one

(3S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one (PubChem CID 26412996) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (3S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one
PubChem CID26412996
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name(3S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one
SMILESCC(=O)N1CCN(C(=O)C[C@H]2C(=O)NCCN2CCC(C)C)CC1
InChIInChI=1S/C17H30N4O3/c1-13(2)4-6-20-7-5-18-17(24)15(20)12-16(23)21-10-8-19(9-11-21)14(3)22/h13,15H,4-12H2,1-3H3,(H,18,24)/t15-/m0/s1
InChIKeyYAEVEIJHMGAUJB-HNNXBMFYSA-N
XLogP-0.09
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one?
The IUPAC name of (3S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one (CID 26412996) is (3S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one.
What is the SMILES notation for (3S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one?
The canonical SMILES for (3S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one is CC(=O)N1CCN(C(=O)C[C@H]2C(=O)NCCN2CCC(C)C)CC1.
What is the InChIKey of (3S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one?
The InChIKey is YAEVEIJHMGAUJB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-13(2)4-6-20-7-5-18-17(24)15(20)12-16(23)21-10-8-19(9-11-21)14(3)22/h13,15H,4-12H2,1-3H3,(H,18,24)/t15-/m0/s1.
What are the key properties of (3S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one?
(3S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one has a molecular weight of 338.45 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one is sourced from PubChem (CID 26412996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).