1-(5-bromo-2-ethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one

C46H49BrN6O5 — CID 69026455

IUPAC1-(5-bromo-2-ethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCCOc1ccc(Br)cc1C(=O)C=CN1CCN(c2ccncc2)CC1.COc1cc(C(=O)C=CN2CCN(c3ccncc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C26H27N3O3.C20H22BrN3O2/c1-31-26-19-22(7-8-25(26)32-20-21-5-3-2-4-6-21)24(30)11-14-28-15-17-29(18-16-28)23-9-12-27-13-10-23;1-2-26-20-4-3-16(21)15-18(20)19(25)7-10-23-11-13-24(14-12-23)17-5-8-22-9-6-17/h2-14,19H,15-18,20H2,1H3;3-10,15H,2,11-14H2,1H3
InChIKeyCGTZZMSDHDIAGZ-UHFFFAOYSA-N
MW845.84 g/mol
LogP7.95
Rot. Bonds14

About 1-(5-bromo-2-ethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one

1-(5-bromo-2-ethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 69026455) has the molecular formula C46H49BrN6O5 and a molecular weight of 845.84 g/mol. Its IUPAC name is 1-(5-bromo-2-ethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-ethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID69026455
Molecular FormulaC46H49BrN6O5
Molecular Weight845.84 g/mol
Exact Mass844.29
IUPAC Name1-(5-bromo-2-ethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCCOc1ccc(Br)cc1C(=O)C=CN1CCN(c2ccncc2)CC1.COc1cc(C(=O)C=CN2CCN(c3ccncc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C26H27N3O3.C20H22BrN3O2/c1-31-26-19-22(7-8-25(26)32-20-21-5-3-2-4-6-21)24(30)11-14-28-15-17-29(18-16-28)23-9-12-27-13-10-23;1-2-26-20-4-3-16(21)15-18(20)19(25)7-10-23-11-13-24(14-12-23)17-5-8-22-9-6-17/h2-14,19H,15-18,20H2,1H3;3-10,15H,2,11-14H2,1H3
InChIKeyCGTZZMSDHDIAGZ-UHFFFAOYSA-N
XLogP7.95
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.84
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-2-ethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one with MolForge

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Related Compounds

1-(5-bromo-2-ethoxyphenyl)-3-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 69022195
1-(4-bromo-2-phenylmethoxyphenyl)-4-pyridin-4-ylpiperazine
CID 70239064
1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 171390902
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 3810040
(4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione
CID 126374224
4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpiperazine-1-carboxylic acid
CID 154353094
2-[2-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid
CID 18918247
N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide
CID 4500692
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534177
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 46671432
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 46410731

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-ethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(5-bromo-2-ethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one (CID 69026455) is 1-(5-bromo-2-ethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(5-bromo-2-ethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(5-bromo-2-ethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one is CCOc1ccc(Br)cc1C(=O)C=CN1CCN(c2ccncc2)CC1.COc1cc(C(=O)C=CN2CCN(c3ccncc3)CC2)ccc1OCc1ccccc1.
What is the InChIKey of 1-(5-bromo-2-ethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is CGTZZMSDHDIAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3.C20H22BrN3O2/c1-31-26-19-22(7-8-25(26)32-20-21-5-3-2-4-6-21)24(30)11-14-28-15-17-29(18-16-28)23-9-12-27-13-10-23;1-2-26-20-4-3-16(21)15-18(20)19(25)7-10-23-11-13-24(14-12-23)17-5-8-22-9-6-17/h2-14,19H,15-18,20H2,1H3;3-10,15H,2,11-14H2,1H3.
What are the key properties of 1-(5-bromo-2-ethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
1-(5-bromo-2-ethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 845.84 g/mol, XLogP of 7.95, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-ethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 69026455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).