3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide

C26H31N3O4 — CID 1008919

IUPAC3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCN2CCN(C(=O)C=Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C26H31N3O4/c1-32-23-9-3-21(4-10-23)7-13-25(30)27-15-16-28-17-19-29(20-18-28)26(31)14-8-22-5-11-24(33-2)12-6-22/h3-14H,15-20H2,1-2H3,(H,27,30)
InChIKeyDWIQMYDAFYTOQN-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.69
Rot. Bonds9

About 3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide

3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide (PubChem CID 1008919) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
PubChem CID1008919
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCN2CCN(C(=O)C=Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C26H31N3O4/c1-32-23-9-3-21(4-10-23)7-13-25(30)27-15-16-28-17-19-29(20-18-28)26(31)14-8-22-5-11-24(33-2)12-6-22/h3-14H,15-20H2,1-2H3,(H,27,30)
InChIKeyDWIQMYDAFYTOQN-UHFFFAOYSA-N
XLogP2.69
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-methoxyphenyl)-N-[2-[4-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 92903724
3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 2932518
1-(4-ethylpiperazin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3440273
(Z)-3-(4-nitrophenyl)-N-[2-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 92966725
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 20840061
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
(E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide
CID 39993399
(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6434079
(E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide
CID 8642433
(E)-3-thiophen-2-yl-N-[2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 2316494
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide (CID 1008919) is 3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide is COc1ccc(C=CC(=O)NCCN2CCN(C(=O)C=Cc3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide?
The InChIKey is DWIQMYDAFYTOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-32-23-9-3-21(4-10-23)7-13-25(30)27-15-16-28-17-19-29(20-18-28)26(31)14-8-22-5-11-24(33-2)12-6-22/h3-14H,15-20H2,1-2H3,(H,27,30).
What are the key properties of 3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide?
3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide has a molecular weight of 449.55 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 1008919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).