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

C24H27ClN2O2 — CID 45281159

IUPAC(3Z,5Z)-3,5-dibenzylidene-1-[3-(dimethylamino)propanoyl]piperidin-4-one;hydrochloride
SMILESCN(C)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1.Cl
InChIInChI=1S/C24H26N2O2.ClH/c1-25(2)14-13-23(27)26-17-21(15-19-9-5-3-6-10-19)24(28)22(18-26)16-20-11-7-4-8-12-20;/h3-12,15-16H,13-14,17-18H2,1-2H3;1H/b21-15-,22-16-;
InChIKeyQQQHJEYQZIKRPM-LBQDPBSMSA-N
MW410.95 g/mol
LogP3.94
Rot. Bonds5

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

(3Z,5Z)-3,5-dibenzylidene-1-[3-(dimethylamino)propanoyl]piperidin-4-one;hydrochloride (PubChem CID 45281159) has the molecular formula C24H27ClN2O2 and a molecular weight of 410.95 g/mol. Its IUPAC name is (3Z,5Z)-3,5-dibenzylidene-1-[3-(dimethylamino)propanoyl]piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name(3Z,5Z)-3,5-dibenzylidene-1-[3-(dimethylamino)propanoyl]piperidin-4-one;hydrochloride
PubChem CID45281159
Molecular FormulaC24H27ClN2O2
Molecular Weight410.95 g/mol
Exact Mass410.18
IUPAC Name(3Z,5Z)-3,5-dibenzylidene-1-[3-(dimethylamino)propanoyl]piperidin-4-one;hydrochloride
SMILESCN(C)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1.Cl
InChIInChI=1S/C24H26N2O2.ClH/c1-25(2)14-13-23(27)26-17-21(15-19-9-5-3-6-10-19)24(28)22(18-26)16-20-11-7-4-8-12-20;/h3-12,15-16H,13-14,17-18H2,1-2H3;1H/b21-15-,22-16-;
InChIKeyQQQHJEYQZIKRPM-LBQDPBSMSA-N
XLogP3.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.94
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-(dimethylamino)propanoyl]piperidin-4-one;hydrochloride?
The IUPAC name of (3Z,5Z)-3,5-dibenzylidene-1-[3-(dimethylamino)propanoyl]piperidin-4-one;hydrochloride (CID 45281159) is (3Z,5Z)-3,5-dibenzylidene-1-[3-(dimethylamino)propanoyl]piperidin-4-one;hydrochloride.
What is the SMILES notation for (3Z,5Z)-3,5-dibenzylidene-1-[3-(dimethylamino)propanoyl]piperidin-4-one;hydrochloride?
The canonical SMILES for (3Z,5Z)-3,5-dibenzylidene-1-[3-(dimethylamino)propanoyl]piperidin-4-one;hydrochloride is CN(C)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-(dimethylamino)propanoyl]piperidin-4-one;hydrochloride?
The InChIKey is QQQHJEYQZIKRPM-LBQDPBSMSA-N. The full InChI is InChI=1S/C24H26N2O2.ClH/c1-25(2)14-13-23(27)26-17-21(15-19-9-5-3-6-10-19)24(28)22(18-26)16-20-11-7-4-8-12-20;/h3-12,15-16H,13-14,17-18H2,1-2H3;1H/b21-15-,22-16-;.
What are the key properties of (3Z,5Z)-3,5-dibenzylidene-1-[3-(dimethylamino)propanoyl]piperidin-4-one;hydrochloride?
(3Z,5Z)-3,5-dibenzylidene-1-[3-(dimethylamino)propanoyl]piperidin-4-one;hydrochloride has a molecular weight of 410.95 g/mol, XLogP of 3.94, 5 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-(dimethylamino)propanoyl]piperidin-4-one;hydrochloride is sourced from PubChem (CID 45281159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).