(E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide

C25H31N3O3 — CID 8642433

IUPAC(E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCC(=O)N2CCN(Cc3ccccc3C)CC2)cc1
InChIInChI=1S/C25H31N3O3/c1-20-5-3-4-6-22(20)19-27-15-17-28(18-16-27)25(30)13-14-26-24(29)12-9-21-7-10-23(31-2)11-8-21/h3-12H,13-19H2,1-2H3,(H,26,29)/b12-9+
InChIKeyCBDBYFPMOYJMFK-FMIVXFBMSA-N
MW421.54 g/mol
LogP2.87
Rot. Bonds8

About (E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide (PubChem CID 8642433) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide
PubChem CID8642433
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCC(=O)N2CCN(Cc3ccccc3C)CC2)cc1
InChIInChI=1S/C25H31N3O3/c1-20-5-3-4-6-22(20)19-27-15-17-28(18-16-27)25(30)13-14-26-24(29)12-9-21-7-10-23(31-2)11-8-21/h3-12H,13-19H2,1-2H3,(H,26,29)/b12-9+
InChIKeyCBDBYFPMOYJMFK-FMIVXFBMSA-N
XLogP2.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 110398838
(E)-3-(4-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740120
N-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 9077292
(E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9082041
3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 1008919
(Z)-3-(4-methoxyphenyl)-N-[2-[4-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 92903724
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(2-methylphenyl)propanamide
CID 8713953
(E)-3-(4-methylphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8642391
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
(E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide
CID 9226594
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
(E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide
CID 9226275

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide (CID 8642433) is (E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCCC(=O)N2CCN(Cc3ccccc3C)CC2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide?
The InChIKey is CBDBYFPMOYJMFK-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-20-5-3-4-6-22(20)19-27-15-17-28(18-16-27)25(30)13-14-26-24(29)12-9-21-7-10-23(31-2)11-8-21/h3-12H,13-19H2,1-2H3,(H,26,29)/b12-9+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide has a molecular weight of 421.54 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide is sourced from PubChem (CID 8642433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).