(3Z,5Z)-3,5-dibenzylidene-1-[3-(diethylamino)propanoyl]piperidin-4-one;hydrochloride

C26H31ClN2O2 — CID 45281160

IUPAC(3Z,5Z)-3,5-dibenzylidene-1-[3-(diethylamino)propanoyl]piperidin-4-one;hydrochloride
SMILESCCN(CC)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1.Cl
InChIInChI=1S/C26H30N2O2.ClH/c1-3-27(4-2)16-15-25(29)28-19-23(17-21-11-7-5-8-12-21)26(30)24(20-28)18-22-13-9-6-10-14-22;/h5-14,17-18H,3-4,15-16,19-20H2,1-2H3;1H/b23-17-,24-18-;
InChIKeyDFOUTCPHUYDKSD-MGDDWPMISA-N
MW439.00 g/mol
LogP4.72
Rot. Bonds7

About (3Z,5Z)-3,5-dibenzylidene-1-[3-(diethylamino)propanoyl]piperidin-4-one;hydrochloride

(3Z,5Z)-3,5-dibenzylidene-1-[3-(diethylamino)propanoyl]piperidin-4-one;hydrochloride (PubChem CID 45281160) has the molecular formula C26H31ClN2O2 and a molecular weight of 439.00 g/mol. Its IUPAC name is (3Z,5Z)-3,5-dibenzylidene-1-[3-(diethylamino)propanoyl]piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name(3Z,5Z)-3,5-dibenzylidene-1-[3-(diethylamino)propanoyl]piperidin-4-one;hydrochloride
PubChem CID45281160
Molecular FormulaC26H31ClN2O2
Molecular Weight439.00 g/mol
Exact Mass438.21
IUPAC Name(3Z,5Z)-3,5-dibenzylidene-1-[3-(diethylamino)propanoyl]piperidin-4-one;hydrochloride
SMILESCCN(CC)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1.Cl
InChIInChI=1S/C26H30N2O2.ClH/c1-3-27(4-2)16-15-25(29)28-19-23(17-21-11-7-5-8-12-21)26(30)24(20-28)18-22-13-9-6-10-14-22;/h5-14,17-18H,3-4,15-16,19-20H2,1-2H3;1H/b23-17-,24-18-;
InChIKeyDFOUTCPHUYDKSD-MGDDWPMISA-N
XLogP4.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,5-dibenzylidene-1-[3-(diethylamino)propanoyl]piperidin-4-one;hydrochloride?
The IUPAC name of (3Z,5Z)-3,5-dibenzylidene-1-[3-(diethylamino)propanoyl]piperidin-4-one;hydrochloride (CID 45281160) is (3Z,5Z)-3,5-dibenzylidene-1-[3-(diethylamino)propanoyl]piperidin-4-one;hydrochloride.
What is the SMILES notation for (3Z,5Z)-3,5-dibenzylidene-1-[3-(diethylamino)propanoyl]piperidin-4-one;hydrochloride?
The canonical SMILES for (3Z,5Z)-3,5-dibenzylidene-1-[3-(diethylamino)propanoyl]piperidin-4-one;hydrochloride is CCN(CC)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1.Cl.
What is the InChIKey of (3Z,5Z)-3,5-dibenzylidene-1-[3-(diethylamino)propanoyl]piperidin-4-one;hydrochloride?
The InChIKey is DFOUTCPHUYDKSD-MGDDWPMISA-N. The full InChI is InChI=1S/C26H30N2O2.ClH/c1-3-27(4-2)16-15-25(29)28-19-23(17-21-11-7-5-8-12-21)26(30)24(20-28)18-22-13-9-6-10-14-22;/h5-14,17-18H,3-4,15-16,19-20H2,1-2H3;1H/b23-17-,24-18-;.
What are the key properties of (3Z,5Z)-3,5-dibenzylidene-1-[3-(diethylamino)propanoyl]piperidin-4-one;hydrochloride?
(3Z,5Z)-3,5-dibenzylidene-1-[3-(diethylamino)propanoyl]piperidin-4-one;hydrochloride has a molecular weight of 439.00 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3,5-dibenzylidene-1-[3-(diethylamino)propanoyl]piperidin-4-one;hydrochloride is sourced from PubChem (CID 45281160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).