(E)-3-(4-bromophenyl)-1-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one

C22H25BrN2O — CID 73330417

IUPAC(E)-3-(4-bromophenyl)-1-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(C)cc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C22H25BrN2O/c1-17-13-18(2)15-20(14-17)16-24-9-11-25(12-10-24)22(26)8-5-19-3-6-21(23)7-4-19/h3-8,13-15H,9-12,16H2,1-2H3/b8-5+
InChIKeyCPMZDOKDONUIPE-VMPITWQZSA-N
MW413.36 g/mol
LogP4.42
Rot. Bonds4

About (E)-3-(4-bromophenyl)-1-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 73330417) has the molecular formula C22H25BrN2O and a molecular weight of 413.36 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID73330417
Molecular FormulaC22H25BrN2O
Molecular Weight413.36 g/mol
Exact Mass412.12
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(C)cc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C22H25BrN2O/c1-17-13-18(2)15-20(14-17)16-24-9-11-25(12-10-24)22(26)8-5-19-3-6-21(23)7-4-19/h3-8,13-15H,9-12,16H2,1-2H3/b8-5+
InChIKeyCPMZDOKDONUIPE-VMPITWQZSA-N
XLogP4.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.42
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 (E)-3-(4-bromophenyl)-1-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 73330417) is (E)-3-(4-bromophenyl)-1-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(C)cc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)c1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CPMZDOKDONUIPE-VMPITWQZSA-N. The full InChI is InChI=1S/C22H25BrN2O/c1-17-13-18(2)15-20(14-17)16-24-9-11-25(12-10-24)22(26)8-5-19-3-6-21(23)7-4-19/h3-8,13-15H,9-12,16H2,1-2H3/b8-5+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 413.36 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 73330417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).