1-[4-[3-[4-(2,3-dimethylbut-2-enoyl)piperazin-1-yl]propyl]piperazin-1-yl]-2,3-dimethylbut-2-en-1-one

C23H40N4O2 — CID 54035488

IUPAC1-[4-[3-[4-(2,3-dimethylbut-2-enoyl)piperazin-1-yl]propyl]piperazin-1-yl]-2,3-dimethylbut-2-en-1-one
SMILESCC(C)=C(C)C(=O)N1CCN(CCCN2CCN(C(=O)C(C)=C(C)C)CC2)CC1
InChIInChI=1S/C23H40N4O2/c1-18(2)20(5)22(28)26-14-10-24(11-15-26)8-7-9-25-12-16-27(17-13-25)23(29)21(6)19(3)4/h7-17H2,1-6H3
InChIKeyLIQQIALDXQTARK-UHFFFAOYSA-N
MW404.60 g/mol
LogP2.38
Rot. Bonds6

About 1-[4-[3-[4-(2,3-dimethylbut-2-enoyl)piperazin-1-yl]propyl]piperazin-1-yl]-2,3-dimethylbut-2-en-1-one

1-[4-[3-[4-(2,3-dimethylbut-2-enoyl)piperazin-1-yl]propyl]piperazin-1-yl]-2,3-dimethylbut-2-en-1-one (PubChem CID 54035488) has the molecular formula C23H40N4O2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-[4-[3-[4-(2,3-dimethylbut-2-enoyl)piperazin-1-yl]propyl]piperazin-1-yl]-2,3-dimethylbut-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-[4-(2,3-dimethylbut-2-enoyl)piperazin-1-yl]propyl]piperazin-1-yl]-2,3-dimethylbut-2-en-1-one
PubChem CID54035488
Molecular FormulaC23H40N4O2
Molecular Weight404.60 g/mol
Exact Mass404.32
IUPAC Name1-[4-[3-[4-(2,3-dimethylbut-2-enoyl)piperazin-1-yl]propyl]piperazin-1-yl]-2,3-dimethylbut-2-en-1-one
SMILESCC(C)=C(C)C(=O)N1CCN(CCCN2CCN(C(=O)C(C)=C(C)C)CC2)CC1
InChIInChI=1S/C23H40N4O2/c1-18(2)20(5)22(28)26-14-10-24(11-15-26)8-7-9-25-12-16-27(17-13-25)23(29)21(6)19(3)4/h7-17H2,1-6H3
InChIKeyLIQQIALDXQTARK-UHFFFAOYSA-N
XLogP2.38
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(2,3-dimethylbut-2-enoyl)piperazin-1-yl]propyl]piperazin-1-yl]-2,3-dimethylbut-2-en-1-one?
The IUPAC name of 1-[4-[3-[4-(2,3-dimethylbut-2-enoyl)piperazin-1-yl]propyl]piperazin-1-yl]-2,3-dimethylbut-2-en-1-one (CID 54035488) is 1-[4-[3-[4-(2,3-dimethylbut-2-enoyl)piperazin-1-yl]propyl]piperazin-1-yl]-2,3-dimethylbut-2-en-1-one.
What is the SMILES notation for 1-[4-[3-[4-(2,3-dimethylbut-2-enoyl)piperazin-1-yl]propyl]piperazin-1-yl]-2,3-dimethylbut-2-en-1-one?
The canonical SMILES for 1-[4-[3-[4-(2,3-dimethylbut-2-enoyl)piperazin-1-yl]propyl]piperazin-1-yl]-2,3-dimethylbut-2-en-1-one is CC(C)=C(C)C(=O)N1CCN(CCCN2CCN(C(=O)C(C)=C(C)C)CC2)CC1.
What is the InChIKey of 1-[4-[3-[4-(2,3-dimethylbut-2-enoyl)piperazin-1-yl]propyl]piperazin-1-yl]-2,3-dimethylbut-2-en-1-one?
The InChIKey is LIQQIALDXQTARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O2/c1-18(2)20(5)22(28)26-14-10-24(11-15-26)8-7-9-25-12-16-27(17-13-25)23(29)21(6)19(3)4/h7-17H2,1-6H3.
What are the key properties of 1-[4-[3-[4-(2,3-dimethylbut-2-enoyl)piperazin-1-yl]propyl]piperazin-1-yl]-2,3-dimethylbut-2-en-1-one?
1-[4-[3-[4-(2,3-dimethylbut-2-enoyl)piperazin-1-yl]propyl]piperazin-1-yl]-2,3-dimethylbut-2-en-1-one has a molecular weight of 404.60 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(2,3-dimethylbut-2-enoyl)piperazin-1-yl]propyl]piperazin-1-yl]-2,3-dimethylbut-2-en-1-one is sourced from PubChem (CID 54035488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).