(E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide

C22H26N4O2 — CID 9226594

IUPAC(E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCC(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C22H26N4O2/c27-21(7-6-19-4-2-1-3-5-19)24-13-10-22(28)26-16-14-25(15-17-26)18-20-8-11-23-12-9-20/h1-9,11-12H,10,13-18H2,(H,24,27)/b7-6+
InChIKeyJWUVKPIOTRILIM-VOTSOKGWSA-N
MW378.48 g/mol
LogP1.95
Rot. Bonds7

About (E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide

(E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide (PubChem CID 9226594) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide
PubChem CID9226594
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCC(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C22H26N4O2/c27-21(7-6-19-4-2-1-3-5-19)24-13-10-22(28)26-16-14-25(15-17-26)18-20-8-11-23-12-9-20/h1-9,11-12H,10,13-18H2,(H,24,27)/b7-6+
InChIKeyJWUVKPIOTRILIM-VOTSOKGWSA-N
XLogP1.95
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.95
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

3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 3689571
(E)-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-methyl-3-phenylprop-2-enamide
CID 110306377
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]propanamide
CID 110287317
(E)-3-(4-methoxyphenyl)-N-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]prop-2-enamide
CID 8642433
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,2-dimethylpropanamide
CID 37165106
(E)-3-phenyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8544564
(E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide
CID 9226275
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 9041528
methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate
CID 110709153
(E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226660
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide
CID 72688847

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide (CID 9226594) is (E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCCC(=O)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of (E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide?
The InChIKey is JWUVKPIOTRILIM-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H26N4O2/c27-21(7-6-19-4-2-1-3-5-19)24-13-10-22(28)26-16-14-25(15-17-26)18-20-8-11-23-12-9-20/h1-9,11-12H,10,13-18H2,(H,24,27)/b7-6+.
What are the key properties of (E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide?
(E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide has a molecular weight of 378.48 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 9226594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).