(3E)-1-benzyl-3-(1H-pyrrol-2-ylmethylidene)piperidin-4-one

C17H18N2O — CID 10999994

IUPAC(3E)-1-benzyl-3-(1H-pyrrol-2-ylmethylidene)piperidin-4-one
SMILESO=C1CCN(Cc2ccccc2)C/C1=C\c1ccc[nH]1
InChIInChI=1S/C17H18N2O/c20-17-8-10-19(12-14-5-2-1-3-6-14)13-15(17)11-16-7-4-9-18-16/h1-7,9,11,18H,8,10,12-13H2/b15-11+
InChIKeyUFVSZGMSRVAKDE-RVDMUPIBSA-N
MW266.34 g/mol
LogP2.87
Rot. Bonds3

About (3E)-1-benzyl-3-(1H-pyrrol-2-ylmethylidene)piperidin-4-one

(3E)-1-benzyl-3-(1H-pyrrol-2-ylmethylidene)piperidin-4-one (PubChem CID 10999994) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is (3E)-1-benzyl-3-(1H-pyrrol-2-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3-(1H-pyrrol-2-ylmethylidene)piperidin-4-one
PubChem CID10999994
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name(3E)-1-benzyl-3-(1H-pyrrol-2-ylmethylidene)piperidin-4-one
SMILESO=C1CCN(Cc2ccccc2)C/C1=C\c1ccc[nH]1
InChIInChI=1S/C17H18N2O/c20-17-8-10-19(12-14-5-2-1-3-6-14)13-15(17)11-16-7-4-9-18-16/h1-7,9,11,18H,8,10,12-13H2/b15-11+
InChIKeyUFVSZGMSRVAKDE-RVDMUPIBSA-N
XLogP2.87
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-(1H-pyrrol-2-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E)-1-benzyl-3-(1H-pyrrol-2-ylmethylidene)piperidin-4-one (CID 10999994) is (3E)-1-benzyl-3-(1H-pyrrol-2-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E)-1-benzyl-3-(1H-pyrrol-2-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E)-1-benzyl-3-(1H-pyrrol-2-ylmethylidene)piperidin-4-one is O=C1CCN(Cc2ccccc2)C/C1=C\c1ccc[nH]1.
What is the InChIKey of (3E)-1-benzyl-3-(1H-pyrrol-2-ylmethylidene)piperidin-4-one?
The InChIKey is UFVSZGMSRVAKDE-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H18N2O/c20-17-8-10-19(12-14-5-2-1-3-6-14)13-15(17)11-16-7-4-9-18-16/h1-7,9,11,18H,8,10,12-13H2/b15-11+.
What are the key properties of (3E)-1-benzyl-3-(1H-pyrrol-2-ylmethylidene)piperidin-4-one?
(3E)-1-benzyl-3-(1H-pyrrol-2-ylmethylidene)piperidin-4-one has a molecular weight of 266.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-(1H-pyrrol-2-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 10999994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).