(3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-3-ylmethylidene)piperidin-4-one

C22H21N3O — CID 10337506

IUPAC(3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-3-ylmethylidene)piperidin-4-one
SMILESO=C1/C(=C/c2cc[nH]c2)CN(Cc2ccccc2)C/C1=C\c1cc[nH]c1
InChIInChI=1S/C22H21N3O/c26-22-20(10-18-6-8-23-12-18)15-25(14-17-4-2-1-3-5-17)16-21(22)11-19-7-9-24-13-19/h1-13,23-24H,14-16H2/b20-10+,21-11+
InChIKeyACFCLLGSDFAVEQ-CLVAPQHMSA-N
MW343.43 g/mol
LogP3.89
Rot. Bonds4

About (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-3-ylmethylidene)piperidin-4-one

(3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-3-ylmethylidene)piperidin-4-one (PubChem CID 10337506) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-3-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-3-ylmethylidene)piperidin-4-one
PubChem CID10337506
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name(3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-3-ylmethylidene)piperidin-4-one
SMILESO=C1/C(=C/c2cc[nH]c2)CN(Cc2ccccc2)C/C1=C\c1cc[nH]c1
InChIInChI=1S/C22H21N3O/c26-22-20(10-18-6-8-23-12-18)15-25(14-17-4-2-1-3-5-17)16-21(22)11-19-7-9-24-13-19/h1-13,23-24H,14-16H2/b20-10+,21-11+
InChIKeyACFCLLGSDFAVEQ-CLVAPQHMSA-N
XLogP3.89
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-3-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-3-ylmethylidene)piperidin-4-one (CID 10337506) is (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-3-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-3-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-3-ylmethylidene)piperidin-4-one is O=C1/C(=C/c2cc[nH]c2)CN(Cc2ccccc2)C/C1=C\c1cc[nH]c1.
What is the InChIKey of (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-3-ylmethylidene)piperidin-4-one?
The InChIKey is ACFCLLGSDFAVEQ-CLVAPQHMSA-N. The full InChI is InChI=1S/C22H21N3O/c26-22-20(10-18-6-8-23-12-18)15-25(14-17-4-2-1-3-5-17)16-21(22)11-19-7-9-24-13-19/h1-13,23-24H,14-16H2/b20-10+,21-11+.
What are the key properties of (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-3-ylmethylidene)piperidin-4-one?
(3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-3-ylmethylidene)piperidin-4-one has a molecular weight of 343.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-3-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 10337506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).