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

C26H31N3O2 — CID 2932518

IUPAC3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCCN2CCN(C(=O)C=Cc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H31N3O2/c1-21-3-7-23(8-4-21)11-13-25(30)27-15-16-28-17-19-29(20-18-28)26(31)14-12-24-9-5-22(2)6-10-24/h3-14H,15-20H2,1-2H3,(H,27,30)
InChIKeyZBINVKHKUPBRKJ-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.29
Rot. Bonds7

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

3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide (PubChem CID 2932518) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
PubChem CID2932518
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCCN2CCN(C(=O)C=Cc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H31N3O2/c1-21-3-7-23(8-4-21)11-13-25(30)27-15-16-28-17-19-29(20-18-28)26(31)14-12-24-9-5-22(2)6-10-24/h3-14H,15-20H2,1-2H3,(H,27,30)
InChIKeyZBINVKHKUPBRKJ-UHFFFAOYSA-N
XLogP3.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 1008919
(Z)-3-(4-nitrophenyl)-N-[2-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 92966725
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
(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-thiophen-2-yl-N-[2-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]ethyl]prop-2-enamide;hydrochloride
CID 73242683
(E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 55359738
(E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 82365922
(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide
CID 44529356
(E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 89134605
(E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 43600198
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 134026519

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide?
The IUPAC name of 3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide (CID 2932518) is 3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide is Cc1ccc(C=CC(=O)NCCN2CCN(C(=O)C=Cc3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide?
The InChIKey is ZBINVKHKUPBRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-21-3-7-23(8-4-21)11-13-25(30)27-15-16-28-17-19-29(20-18-28)26(31)14-12-24-9-5-22(2)6-10-24/h3-14H,15-20H2,1-2H3,(H,27,30).
What are the key properties of 3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide?
3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide has a molecular weight of 417.55 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 2932518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).