butyl 4-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate

C23H28N2O3 — CID 123564145

IUPACbutyl 4-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(=Cc2ccc(Cn3ccccc3=O)cc2)CC1
InChIInChI=1S/C23H28N2O3/c1-2-3-16-28-23(27)24-14-11-20(12-15-24)17-19-7-9-21(10-8-19)18-25-13-5-4-6-22(25)26/h4-10,13,17H,2-3,11-12,14-16,18H2,1H3
InChIKeyKHAMXGCQGDMODU-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.31
Rot. Bonds6

About butyl 4-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate

butyl 4-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate (PubChem CID 123564145) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is butyl 4-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate
PubChem CID123564145
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Namebutyl 4-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(=Cc2ccc(Cn3ccccc3=O)cc2)CC1
InChIInChI=1S/C23H28N2O3/c1-2-3-16-28-23(27)24-14-11-20(12-15-24)17-19-7-9-21(10-8-19)18-25-13-5-4-6-22(25)26/h4-10,13,17H,2-3,11-12,14-16,18H2,1H3
InChIKeyKHAMXGCQGDMODU-UHFFFAOYSA-N
XLogP4.31
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate (CID 123564145) is butyl 4-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(=Cc2ccc(Cn3ccccc3=O)cc2)CC1.
What is the InChIKey of butyl 4-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate?
The InChIKey is KHAMXGCQGDMODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-2-3-16-28-23(27)24-14-11-20(12-15-24)17-19-7-9-21(10-8-19)18-25-13-5-4-6-22(25)26/h4-10,13,17H,2-3,11-12,14-16,18H2,1H3.
What are the key properties of butyl 4-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate?
butyl 4-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 123564145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).