(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

C23H28N2O3 — CID 127049071

IUPAC(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H28N2O3/c26-21-8-6-19(16-22(21)27)7-9-23(28)24-13-10-18-11-14-25(15-12-18)17-20-4-2-1-3-5-20/h1-9,16,18,26-27H,10-15,17H2,(H,24,28)/b9-7+
InChIKeyUFQJPMAHMNYIOA-VQHVLOKHSA-N
MW380.49 g/mol
LogP3.53
Rot. Bonds7

About (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 127049071) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID127049071
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H28N2O3/c26-21-8-6-19(16-22(21)27)7-9-23(28)24-13-10-18-11-14-25(15-12-18)17-20-4-2-1-3-5-20/h1-9,16,18,26-27H,10-15,17H2,(H,24,28)/b9-7+
InChIKeyUFQJPMAHMNYIOA-VQHVLOKHSA-N
XLogP3.53
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 127049071) is (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is O=C(/C=C/c1ccc(O)c(O)c1)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is UFQJPMAHMNYIOA-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H28N2O3/c26-21-8-6-19(16-22(21)27)7-9-23(28)24-13-10-18-11-14-25(15-12-18)17-20-4-2-1-3-5-20/h1-9,16,18,26-27H,10-15,17H2,(H,24,28)/b9-7+.
What are the key properties of (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 380.49 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 127049071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).