pyridin-3-yl 3-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]propanoate

C21H23N3O3 — CID 70476238

IUPACpyridin-3-yl 3-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]propanoate
SMILESO=C(CCN1CCN(C(=O)C=Cc2ccccc2)CC1)Oc1cccnc1
InChIInChI=1S/C21H23N3O3/c25-20(9-8-18-5-2-1-3-6-18)24-15-13-23(14-16-24)12-10-21(26)27-19-7-4-11-22-17-19/h1-9,11,17H,10,12-16H2
InChIKeyVJCMBSDAPYIHJL-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.23
Rot. Bonds6

About pyridin-3-yl 3-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]propanoate

pyridin-3-yl 3-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]propanoate (PubChem CID 70476238) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is pyridin-3-yl 3-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namepyridin-3-yl 3-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]propanoate
PubChem CID70476238
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Namepyridin-3-yl 3-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]propanoate
SMILESO=C(CCN1CCN(C(=O)C=Cc2ccccc2)CC1)Oc1cccnc1
InChIInChI=1S/C21H23N3O3/c25-20(9-8-18-5-2-1-3-6-18)24-15-13-23(14-16-24)12-10-21(26)27-19-7-4-11-22-17-19/h1-9,11,17H,10,12-16H2
InChIKeyVJCMBSDAPYIHJL-UHFFFAOYSA-N
XLogP2.23
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate
CID 15950843
(E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 90508586
3-phenoxy-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one
CID 108569437
(E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 55359738
ethyl 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]acetate
CID 6445279
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(E)-1-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 1119139
(E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226660
(E)-1-[4-(1-propylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 56805294
(E)-5-[4-[(E)-3-oxo-5-phenylpent-4-enyl]piperazin-1-yl]-1-phenylpent-1-en-3-one;hydrochloride
CID 6518597
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
CID 82474288

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 3-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]propanoate?
The IUPAC name of pyridin-3-yl 3-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]propanoate (CID 70476238) is pyridin-3-yl 3-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]propanoate.
What is the SMILES notation for pyridin-3-yl 3-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]propanoate?
The canonical SMILES for pyridin-3-yl 3-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]propanoate is O=C(CCN1CCN(C(=O)C=Cc2ccccc2)CC1)Oc1cccnc1.
What is the InChIKey of pyridin-3-yl 3-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]propanoate?
The InChIKey is VJCMBSDAPYIHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-20(9-8-18-5-2-1-3-6-18)24-15-13-23(14-16-24)12-10-21(26)27-19-7-4-11-22-17-19/h1-9,11,17H,10,12-16H2.
What are the key properties of pyridin-3-yl 3-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]propanoate?
pyridin-3-yl 3-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]propanoate has a molecular weight of 365.43 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 3-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 70476238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).