(E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one

C20H20BrN3O3 — CID 171781232

IUPAC(E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)nc1
InChIInChI=1S/C20H20BrN3O3/c1-27-17-7-8-18(22-14-17)20(26)24-12-10-23(11-13-24)19(25)9-4-15-2-5-16(21)6-3-15/h2-9,14H,10-13H2,1H3/b9-4+
InChIKeyRBSMHCTYIGWWFT-RUDMXATFSA-N
MW430.30 g/mol
LogP2.85
Rot. Bonds4

About (E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171781232) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID171781232
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)nc1
InChIInChI=1S/C20H20BrN3O3/c1-27-17-7-8-18(22-14-17)20(26)24-12-10-23(11-13-24)19(25)9-4-15-2-5-16(21)6-3-15/h2-9,14H,10-13H2,1H3/b9-4+
InChIKeyRBSMHCTYIGWWFT-RUDMXATFSA-N
XLogP2.85
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 52.85
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)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 170156184
(E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one
CID 170156466
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
1-(4-ethylpiperazin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3440273
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 123767129
2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 20840061
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(5-methoxy-2-pyridinyl)methanone
CID 71724969
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 85437217
(E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 122434932
(E)-3-(4-methoxyphenyl)-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 71795067

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one (CID 171781232) is (E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one is COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)nc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is RBSMHCTYIGWWFT-RUDMXATFSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-27-17-7-8-18(22-14-17)20(26)24-12-10-23(11-13-24)19(25)9-4-15-2-5-16(21)6-3-15/h2-9,14H,10-13H2,1H3/b9-4+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 430.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171781232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).