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

C22H23BrN2O4 — CID 33007245

IUPAC(E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccccc3Br)CC2)cc1OC
InChIInChI=1S/C22H23BrN2O4/c1-28-19-9-7-17(15-20(19)29-2)22(27)25-13-11-24(12-14-25)21(26)10-8-16-5-3-4-6-18(16)23/h3-10,15H,11-14H2,1-2H3/b10-8+
InChIKeyLIRMUVUYPADHSU-CSKARUKUSA-N
MW459.34 g/mol
LogP3.46
Rot. Bonds5

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

(E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 33007245) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID33007245
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Name(E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccccc3Br)CC2)cc1OC
InChIInChI=1S/C22H23BrN2O4/c1-28-19-9-7-17(15-20(19)29-2)22(27)25-13-11-24(12-14-25)21(26)10-8-16-5-3-4-6-18(16)23/h3-10,15H,11-14H2,1-2H3/b10-8+
InChIKeyLIRMUVUYPADHSU-CSKARUKUSA-N
XLogP3.46
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 108935060
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 108935064
[3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926782
(E)-3-cyclopentyl-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 108935081
(4-aminophenyl)-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 108934968
(E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 52644024
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 55551303
1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18170780

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 33007245) is (E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccccc3Br)CC2)cc1OC.
What is the InChIKey of (E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LIRMUVUYPADHSU-CSKARUKUSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-28-19-9-7-17(15-20(19)29-2)22(27)25-13-11-24(12-14-25)21(26)10-8-16-5-3-4-6-18(16)23/h3-10,15H,11-14H2,1-2H3/b10-8+.
What are the key properties of (E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 459.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 33007245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).