ethyl (E)-3-[1-(3-imidazol-1-ylphenyl)piperidin-2-yl]prop-2-enoate

C19H23N3O2 — CID 69348684

IUPACethyl (E)-3-[1-(3-imidazol-1-ylphenyl)piperidin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1CCCCN1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C19H23N3O2/c1-2-24-19(23)10-9-16-6-3-4-12-22(16)18-8-5-7-17(14-18)21-13-11-20-15-21/h5,7-11,13-16H,2-4,6,12H2,1H3/b10-9+
InChIKeyGAAYTNNZTZYZCU-MDZDMXLPSA-N
MW325.41 g/mol
LogP3.35
Rot. Bonds5

About ethyl (E)-3-[1-(3-imidazol-1-ylphenyl)piperidin-2-yl]prop-2-enoate

ethyl (E)-3-[1-(3-imidazol-1-ylphenyl)piperidin-2-yl]prop-2-enoate (PubChem CID 69348684) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl (E)-3-[1-(3-imidazol-1-ylphenyl)piperidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-(3-imidazol-1-ylphenyl)piperidin-2-yl]prop-2-enoate
PubChem CID69348684
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Nameethyl (E)-3-[1-(3-imidazol-1-ylphenyl)piperidin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1CCCCN1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C19H23N3O2/c1-2-24-19(23)10-9-16-6-3-4-12-22(16)18-8-5-7-17(14-18)21-13-11-20-15-21/h5,7-11,13-16H,2-4,6,12H2,1H3/b10-9+
InChIKeyGAAYTNNZTZYZCU-MDZDMXLPSA-N
XLogP3.35
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-(3-imidazol-1-ylphenyl)piperidin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-(3-imidazol-1-ylphenyl)piperidin-2-yl]prop-2-enoate (CID 69348684) is ethyl (E)-3-[1-(3-imidazol-1-ylphenyl)piperidin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-(3-imidazol-1-ylphenyl)piperidin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-(3-imidazol-1-ylphenyl)piperidin-2-yl]prop-2-enoate is CCOC(=O)/C=C/C1CCCCN1c1cccc(-n2ccnc2)c1.
What is the InChIKey of ethyl (E)-3-[1-(3-imidazol-1-ylphenyl)piperidin-2-yl]prop-2-enoate?
The InChIKey is GAAYTNNZTZYZCU-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-2-24-19(23)10-9-16-6-3-4-12-22(16)18-8-5-7-17(14-18)21-13-11-20-15-21/h5,7-11,13-16H,2-4,6,12H2,1H3/b10-9+.
What are the key properties of ethyl (E)-3-[1-(3-imidazol-1-ylphenyl)piperidin-2-yl]prop-2-enoate?
ethyl (E)-3-[1-(3-imidazol-1-ylphenyl)piperidin-2-yl]prop-2-enoate has a molecular weight of 325.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-(3-imidazol-1-ylphenyl)piperidin-2-yl]prop-2-enoate is sourced from PubChem (CID 69348684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).