(E)-3-(3,4-dihydroxyphenyl)-N-[1-(3-phenylpropyl)piperidin-4-yl]prop-2-enamide;hydrate;hydrochloride

C23H31ClN2O4 — CID 70426836

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-[1-(3-phenylpropyl)piperidin-4-yl]prop-2-enamide;hydrate;hydrochloride
SMILESCl.O.O=C(/C=C/c1ccc(O)c(O)c1)NC1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C23H28N2O3.ClH.H2O/c26-21-10-8-19(17-22(21)27)9-11-23(28)24-20-12-15-25(16-13-20)14-4-7-18-5-2-1-3-6-18;;/h1-3,5-6,8-11,17,20,26-27H,4,7,12-16H2,(H,24,28);1H;1H2/b11-9+;;
InChIKeyBIIBSZVBEOPGNL-OTBYXNOXSA-N
MW434.96 g/mol
LogP2.92
Rot. Bonds7

About (E)-3-(3,4-dihydroxyphenyl)-N-[1-(3-phenylpropyl)piperidin-4-yl]prop-2-enamide;hydrate;hydrochloride

(E)-3-(3,4-dihydroxyphenyl)-N-[1-(3-phenylpropyl)piperidin-4-yl]prop-2-enamide;hydrate;hydrochloride (PubChem CID 70426836) has the molecular formula C23H31ClN2O4 and a molecular weight of 434.96 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-[1-(3-phenylpropyl)piperidin-4-yl]prop-2-enamide;hydrate;hydrochloride.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-[1-(3-phenylpropyl)piperidin-4-yl]prop-2-enamide;hydrate;hydrochloride
PubChem CID70426836
Molecular FormulaC23H31ClN2O4
Molecular Weight434.96 g/mol
Exact Mass434.20
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-[1-(3-phenylpropyl)piperidin-4-yl]prop-2-enamide;hydrate;hydrochloride
SMILESCl.O.O=C(/C=C/c1ccc(O)c(O)c1)NC1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C23H28N2O3.ClH.H2O/c26-21-10-8-19(17-22(21)27)9-11-23(28)24-20-12-15-25(16-13-20)14-4-7-18-5-2-1-3-6-18;;/h1-3,5-6,8-11,17,20,26-27H,4,7,12-16H2,(H,24,28);1H;1H2/b11-9+;;
InChIKeyBIIBSZVBEOPGNL-OTBYXNOXSA-N
XLogP2.92
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.96
LogP ≤ 52.92
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)-3-(3,4-dihydroxyphenyl)-N-[1-(3-phenylpropyl)piperidin-4-yl]prop-2-enamide;hydrate;hydrochloride?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[1-(3-phenylpropyl)piperidin-4-yl]prop-2-enamide;hydrate;hydrochloride (CID 70426836) is (E)-3-(3,4-dihydroxyphenyl)-N-[1-(3-phenylpropyl)piperidin-4-yl]prop-2-enamide;hydrate;hydrochloride.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-[1-(3-phenylpropyl)piperidin-4-yl]prop-2-enamide;hydrate;hydrochloride?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-[1-(3-phenylpropyl)piperidin-4-yl]prop-2-enamide;hydrate;hydrochloride is Cl.O.O=C(/C=C/c1ccc(O)c(O)c1)NC1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-[1-(3-phenylpropyl)piperidin-4-yl]prop-2-enamide;hydrate;hydrochloride?
The InChIKey is BIIBSZVBEOPGNL-OTBYXNOXSA-N. The full InChI is InChI=1S/C23H28N2O3.ClH.H2O/c26-21-10-8-19(17-22(21)27)9-11-23(28)24-20-12-15-25(16-13-20)14-4-7-18-5-2-1-3-6-18;;/h1-3,5-6,8-11,17,20,26-27H,4,7,12-16H2,(H,24,28);1H;1H2/b11-9+;;.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-[1-(3-phenylpropyl)piperidin-4-yl]prop-2-enamide;hydrate;hydrochloride?
(E)-3-(3,4-dihydroxyphenyl)-N-[1-(3-phenylpropyl)piperidin-4-yl]prop-2-enamide;hydrate;hydrochloride has a molecular weight of 434.96 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-[1-(3-phenylpropyl)piperidin-4-yl]prop-2-enamide;hydrate;hydrochloride is sourced from PubChem (CID 70426836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).