2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate

C21H25N3O3 — CID 6444454

IUPAC2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate
SMILESCOc1ccc(N2CCN(CCOC(=O)/C=C/c3cccnc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-26-20-7-5-19(6-8-20)24-13-11-23(12-14-24)15-16-27-21(25)9-4-18-3-2-10-22-17-18/h2-10,17H,11-16H2,1H3/b9-4+
InChIKeyGLFWZGIFACHXKU-RUDMXATFSA-N
MW367.45 g/mol
LogP2.47
Rot. Bonds7

About 2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate

2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate (PubChem CID 6444454) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate
PubChem CID6444454
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate
SMILESCOc1ccc(N2CCN(CCOC(=O)/C=C/c3cccnc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-26-20-7-5-19(6-8-20)24-13-11-23(12-14-24)15-16-27-21(25)9-4-18-3-2-10-22-17-18/h2-10,17H,11-16H2,1H3/b9-4+
InChIKeyGLFWZGIFACHXKU-RUDMXATFSA-N
XLogP2.47
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate (CID 6444454) is 2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate is COc1ccc(N2CCN(CCOC(=O)/C=C/c3cccnc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate?
The InChIKey is GLFWZGIFACHXKU-RUDMXATFSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-26-20-7-5-19(6-8-20)24-13-11-23(12-14-24)15-16-27-21(25)9-4-18-3-2-10-22-17-18/h2-10,17H,11-16H2,1H3/b9-4+.
What are the key properties of 2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate?
2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate has a molecular weight of 367.45 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate is sourced from PubChem (CID 6444454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).