1-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]pentan-1-one

C18H23BrN2O2 — CID 73330407

IUPAC1-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H23BrN2O2/c1-2-3-4-17(22)20-11-13-21(14-12-20)18(23)10-7-15-5-8-16(19)9-6-15/h5-10H,2-4,11-14H2,1H3/b10-7+
InChIKeyOUIMBPCJEAEJRG-JXMROGBWSA-N
MW379.30 g/mol
LogP3.32
Rot. Bonds5

About 1-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]pentan-1-one

1-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]pentan-1-one (PubChem CID 73330407) has the molecular formula C18H23BrN2O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 1-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]pentan-1-one
PubChem CID73330407
Molecular FormulaC18H23BrN2O2
Molecular Weight379.30 g/mol
Exact Mass378.09
IUPAC Name1-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H23BrN2O2/c1-2-3-4-17(22)20-11-13-21(14-12-20)18(23)10-7-15-5-8-16(19)9-6-15/h5-10H,2-4,11-14H2,1H3/b10-7+
InChIKeyOUIMBPCJEAEJRG-JXMROGBWSA-N
XLogP3.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]pentan-1-one?
The IUPAC name of 1-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]pentan-1-one (CID 73330407) is 1-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]pentan-1-one is CCCCC(=O)N1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]pentan-1-one?
The InChIKey is OUIMBPCJEAEJRG-JXMROGBWSA-N. The full InChI is InChI=1S/C18H23BrN2O2/c1-2-3-4-17(22)20-11-13-21(14-12-20)18(23)10-7-15-5-8-16(19)9-6-15/h5-10H,2-4,11-14H2,1H3/b10-7+.
What are the key properties of 1-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]pentan-1-one?
1-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]pentan-1-one has a molecular weight of 379.30 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 73330407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).