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

C21H23BrN2O2 — CID 9415392

IUPAC(E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1ccccc1N1CCN(C(=O)/C=C/c2ccccc2Br)CC1
InChIInChI=1S/C21H23BrN2O2/c1-2-26-20-10-6-5-9-19(20)23-13-15-24(16-14-23)21(25)12-11-17-7-3-4-8-18(17)22/h3-12H,2,13-16H2,1H3/b12-11+
InChIKeyIDMKDOPWQMDAPD-VAWYXSNFSA-N
MW415.33 g/mol
LogP4.21
Rot. Bonds5

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

(E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 9415392) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID9415392
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name(E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1ccccc1N1CCN(C(=O)/C=C/c2ccccc2Br)CC1
InChIInChI=1S/C21H23BrN2O2/c1-2-26-20-10-6-5-9-19(20)23-13-15-24(16-14-23)21(25)12-11-17-7-3-4-8-18(17)22/h3-12H,2,13-16H2,1H3/b12-11+
InChIKeyIDMKDOPWQMDAPD-VAWYXSNFSA-N
XLogP4.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 5105018
(E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 6007464
(E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one
CID 8966496
(E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 35071943
(E)-3-(2-aminophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 129451635
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 8966449
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
N-[(E)-2-(2-bromophenyl)ethenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 108905179
[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9415493
1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18170780
(E)-3-(2-ethoxyphenyl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 31523293

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one (CID 9415392) is (E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one is CCOc1ccccc1N1CCN(C(=O)/C=C/c2ccccc2Br)CC1.
What is the InChIKey of (E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IDMKDOPWQMDAPD-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-2-26-20-10-6-5-9-19(20)23-13-15-24(16-14-23)21(25)12-11-17-7-3-4-8-18(17)22/h3-12H,2,13-16H2,1H3/b12-11+.
What are the key properties of (E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 415.33 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9415392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).