(3Z,5Z)-3,5-dibenzylidene-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one;hydrochloride

C27H31ClN2O2 — CID 45281161

IUPAC(3Z,5Z)-3,5-dibenzylidene-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one;hydrochloride
SMILESCl.O=C1/C(=C\c2ccccc2)CN(C(=O)CCN2CCCCC2)C/C1=C/c1ccccc1
InChIInChI=1S/C27H30N2O2.ClH/c30-26(14-17-28-15-8-3-9-16-28)29-20-24(18-22-10-4-1-5-11-22)27(31)25(21-29)19-23-12-6-2-7-13-23;/h1-2,4-7,10-13,18-19H,3,8-9,14-17,20-21H2;1H/b24-18-,25-19-;
InChIKeyRMKOHGCJFBATKK-GLGOHQGWSA-N
MW451.01 g/mol
LogP4.86
Rot. Bonds5

About (3Z,5Z)-3,5-dibenzylidene-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one;hydrochloride

(3Z,5Z)-3,5-dibenzylidene-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one;hydrochloride (PubChem CID 45281161) has the molecular formula C27H31ClN2O2 and a molecular weight of 451.01 g/mol. Its IUPAC name is (3Z,5Z)-3,5-dibenzylidene-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name(3Z,5Z)-3,5-dibenzylidene-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one;hydrochloride
PubChem CID45281161
Molecular FormulaC27H31ClN2O2
Molecular Weight451.01 g/mol
Exact Mass450.21
IUPAC Name(3Z,5Z)-3,5-dibenzylidene-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one;hydrochloride
SMILESCl.O=C1/C(=C\c2ccccc2)CN(C(=O)CCN2CCCCC2)C/C1=C/c1ccccc1
InChIInChI=1S/C27H30N2O2.ClH/c30-26(14-17-28-15-8-3-9-16-28)29-20-24(18-22-10-4-1-5-11-22)27(31)25(21-29)19-23-12-6-2-7-13-23;/h1-2,4-7,10-13,18-19H,3,8-9,14-17,20-21H2;1H/b24-18-,25-19-;
InChIKeyRMKOHGCJFBATKK-GLGOHQGWSA-N
XLogP4.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.01
LogP ≤ 54.86
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-piperidin-1-ylpropanoyl)piperidin-4-one;hydrochloride?
The IUPAC name of (3Z,5Z)-3,5-dibenzylidene-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one;hydrochloride (CID 45281161) is (3Z,5Z)-3,5-dibenzylidene-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one;hydrochloride.
What is the SMILES notation for (3Z,5Z)-3,5-dibenzylidene-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one;hydrochloride?
The canonical SMILES for (3Z,5Z)-3,5-dibenzylidene-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one;hydrochloride is Cl.O=C1/C(=C\c2ccccc2)CN(C(=O)CCN2CCCCC2)C/C1=C/c1ccccc1.
What is the InChIKey of (3Z,5Z)-3,5-dibenzylidene-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one;hydrochloride?
The InChIKey is RMKOHGCJFBATKK-GLGOHQGWSA-N. The full InChI is InChI=1S/C27H30N2O2.ClH/c30-26(14-17-28-15-8-3-9-16-28)29-20-24(18-22-10-4-1-5-11-22)27(31)25(21-29)19-23-12-6-2-7-13-23;/h1-2,4-7,10-13,18-19H,3,8-9,14-17,20-21H2;1H/b24-18-,25-19-;.
What are the key properties of (3Z,5Z)-3,5-dibenzylidene-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one;hydrochloride?
(3Z,5Z)-3,5-dibenzylidene-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one;hydrochloride has a molecular weight of 451.01 g/mol, XLogP of 4.86, 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-piperidin-1-ylpropanoyl)piperidin-4-one;hydrochloride is sourced from PubChem (CID 45281161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).