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

C20H21BrN2O2 — CID 9158904

IUPAC(E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(N2CCN(C(=O)/C=C/c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C20H21BrN2O2/c1-25-19-8-6-18(7-9-19)22-11-13-23(14-12-22)20(24)10-5-16-3-2-4-17(21)15-16/h2-10,15H,11-14H2,1H3/b10-5+
InChIKeySIQPPLBLEMSNRW-BJMVGYQFSA-N
MW401.30 g/mol
LogP3.82
Rot. Bonds4

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

(E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 9158904) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID9158904
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name(E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(N2CCN(C(=O)/C=C/c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C20H21BrN2O2/c1-25-19-8-6-18(7-9-19)22-11-13-23(14-12-22)20(24)10-5-16-3-2-4-17(21)15-16/h2-10,15H,11-14H2,1H3/b10-5+
InChIKeySIQPPLBLEMSNRW-BJMVGYQFSA-N
XLogP3.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78287690
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9272098
3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 78583442
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158468
(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2420624
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9273218
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9158421
N-[[3-[(E)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]-diphenylmethyl]prop-2-enamide
CID 135302448
N-hydroxy-3-[6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 75067538
(E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 8967264
(E)-3-(2,3-dichlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158405
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 8969536

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one (CID 9158904) is (E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one is COc1ccc(N2CCN(C(=O)/C=C/c3cccc(Br)c3)CC2)cc1.
What is the InChIKey of (E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SIQPPLBLEMSNRW-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-25-19-8-6-18(7-9-19)22-11-13-23(14-12-22)20(24)10-5-16-3-2-4-17(21)15-16/h2-10,15H,11-14H2,1H3/b10-5+.
What are the key properties of (E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 401.30 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9158904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).