3,5-bis[(4-tert-butylphenyl)methylidene]-1-[(1-butyltriazol-4-yl)methyl]piperidin-4-one

C34H44N4O — CID 140841441

IUPAC3,5-bis[(4-tert-butylphenyl)methylidene]-1-[(1-butyltriazol-4-yl)methyl]piperidin-4-one
SMILESCCCCn1cc(CN2CC(=Cc3ccc(C(C)(C)C)cc3)C(=O)C(=Cc3ccc(C(C)(C)C)cc3)C2)nn1
InChIInChI=1S/C34H44N4O/c1-8-9-18-38-24-31(35-36-38)23-37-21-27(19-25-10-14-29(15-11-25)33(2,3)4)32(39)28(22-37)20-26-12-16-30(17-13-26)34(5,6)7/h10-17,19-20,24H,8-9,18,21-23H2,1-7H3
InChIKeyYQFOARYECXRVTQ-UHFFFAOYSA-N
MW524.75 g/mol
LogP7.23
Rot. Bonds7

About 3,5-bis[(4-tert-butylphenyl)methylidene]-1-[(1-butyltriazol-4-yl)methyl]piperidin-4-one

3,5-bis[(4-tert-butylphenyl)methylidene]-1-[(1-butyltriazol-4-yl)methyl]piperidin-4-one (PubChem CID 140841441) has the molecular formula C34H44N4O and a molecular weight of 524.75 g/mol. Its IUPAC name is 3,5-bis[(4-tert-butylphenyl)methylidene]-1-[(1-butyltriazol-4-yl)methyl]piperidin-4-one.

Molecular Properties

Compound Name3,5-bis[(4-tert-butylphenyl)methylidene]-1-[(1-butyltriazol-4-yl)methyl]piperidin-4-one
PubChem CID140841441
Molecular FormulaC34H44N4O
Molecular Weight524.75 g/mol
Exact Mass524.35
IUPAC Name3,5-bis[(4-tert-butylphenyl)methylidene]-1-[(1-butyltriazol-4-yl)methyl]piperidin-4-one
SMILESCCCCn1cc(CN2CC(=Cc3ccc(C(C)(C)C)cc3)C(=O)C(=Cc3ccc(C(C)(C)C)cc3)C2)nn1
InChIInChI=1S/C34H44N4O/c1-8-9-18-38-24-31(35-36-38)23-37-21-27(19-25-10-14-29(15-11-25)33(2,3)4)32(39)28(22-37)20-26-12-16-30(17-13-26)34(5,6)7/h10-17,19-20,24H,8-9,18,21-23H2,1-7H3
InChIKeyYQFOARYECXRVTQ-UHFFFAOYSA-N
XLogP7.23
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3,5-bis[(4-tert-butylphenyl)methylidene]-1-[(1-butyltriazol-4-yl)methyl]piperidin-4-one?
The IUPAC name of 3,5-bis[(4-tert-butylphenyl)methylidene]-1-[(1-butyltriazol-4-yl)methyl]piperidin-4-one (CID 140841441) is 3,5-bis[(4-tert-butylphenyl)methylidene]-1-[(1-butyltriazol-4-yl)methyl]piperidin-4-one.
What is the SMILES notation for 3,5-bis[(4-tert-butylphenyl)methylidene]-1-[(1-butyltriazol-4-yl)methyl]piperidin-4-one?
The canonical SMILES for 3,5-bis[(4-tert-butylphenyl)methylidene]-1-[(1-butyltriazol-4-yl)methyl]piperidin-4-one is CCCCn1cc(CN2CC(=Cc3ccc(C(C)(C)C)cc3)C(=O)C(=Cc3ccc(C(C)(C)C)cc3)C2)nn1.
What is the InChIKey of 3,5-bis[(4-tert-butylphenyl)methylidene]-1-[(1-butyltriazol-4-yl)methyl]piperidin-4-one?
The InChIKey is YQFOARYECXRVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O/c1-8-9-18-38-24-31(35-36-38)23-37-21-27(19-25-10-14-29(15-11-25)33(2,3)4)32(39)28(22-37)20-26-12-16-30(17-13-26)34(5,6)7/h10-17,19-20,24H,8-9,18,21-23H2,1-7H3.
What are the key properties of 3,5-bis[(4-tert-butylphenyl)methylidene]-1-[(1-butyltriazol-4-yl)methyl]piperidin-4-one?
3,5-bis[(4-tert-butylphenyl)methylidene]-1-[(1-butyltriazol-4-yl)methyl]piperidin-4-one has a molecular weight of 524.75 g/mol, XLogP of 7.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-tert-butylphenyl)methylidene]-1-[(1-butyltriazol-4-yl)methyl]piperidin-4-one is sourced from PubChem (CID 140841441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).