(E)-3-(3,4-dihydroxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

C20H19N3O3 — CID 5328780

IUPAC(E)-3-(3,4-dihydroxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H19N3O3/c21-14-16(12-15-6-7-18(24)19(25)13-15)20(26)23-10-8-22(9-11-23)17-4-2-1-3-5-17/h1-7,12-13,24-25H,8-11H2/b16-12+
InChIKeyLKHXJJMDMFKAPD-FOWTUZBSSA-N
MW349.39 g/mol
LogP2.35
Rot. Bonds3

About (E)-3-(3,4-dihydroxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

(E)-3-(3,4-dihydroxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 5328780) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID5328780
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H19N3O3/c21-14-16(12-15-6-7-18(24)19(25)13-15)20(26)23-10-8-22(9-11-23)17-4-2-1-3-5-17/h1-7,12-13,24-25H,8-11H2/b16-12+
InChIKeyLKHXJJMDMFKAPD-FOWTUZBSSA-N
XLogP2.35
TPSA87.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 5328780) is (E)-3-(3,4-dihydroxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is LKHXJJMDMFKAPD-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H19N3O3/c21-14-16(12-15-6-7-18(24)19(25)13-15)20(26)23-10-8-22(9-11-23)17-4-2-1-3-5-17/h1-7,12-13,24-25H,8-11H2/b16-12+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
(E)-3-(3,4-dihydroxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 349.39 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 5328780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).