(E)-3-(4-bromophenyl)-1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one

C24H29BrN2O — CID 73330397

IUPAC(E)-3-(4-bromophenyl)-1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCC(C)(C)c1ccc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C24H29BrN2O/c1-24(2,3)21-9-4-20(5-10-21)18-26-14-16-27(17-15-26)23(28)13-8-19-6-11-22(25)12-7-19/h4-13H,14-18H2,1-3H3/b13-8+
InChIKeyOVPRELLQZCOJCZ-MDWZMJQESA-N
MW441.41 g/mol
LogP5.10
Rot. Bonds4

About (E)-3-(4-bromophenyl)-1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 73330397) has the molecular formula C24H29BrN2O and a molecular weight of 441.41 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID73330397
Molecular FormulaC24H29BrN2O
Molecular Weight441.41 g/mol
Exact Mass440.15
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCC(C)(C)c1ccc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C24H29BrN2O/c1-24(2,3)21-9-4-20(5-10-21)18-26-14-16-27(17-15-26)23(28)13-8-19-6-11-22(25)12-7-19/h4-13H,14-18H2,1-3H3/b13-8+
InChIKeyOVPRELLQZCOJCZ-MDWZMJQESA-N
XLogP5.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.10
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-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 73330397) is (E)-3-(4-bromophenyl)-1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is CC(C)(C)c1ccc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OVPRELLQZCOJCZ-MDWZMJQESA-N. The full InChI is InChI=1S/C24H29BrN2O/c1-24(2,3)21-9-4-20(5-10-21)18-26-14-16-27(17-15-26)23(28)13-8-19-6-11-22(25)12-7-19/h4-13H,14-18H2,1-3H3/b13-8+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 441.41 g/mol, XLogP of 5.10, 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-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 73330397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).