tert-butyl 4-anilino-1-benzyl-3,6-dihydro-2H-pyridine-5-carboxylate

C23H28N2O2 — CID 134849513

IUPACtert-butyl 4-anilino-1-benzyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(Nc2ccccc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C23H28N2O2/c1-23(2,3)27-22(26)20-17-25(16-18-10-6-4-7-11-18)15-14-21(20)24-19-12-8-5-9-13-19/h4-13,24H,14-17H2,1-3H3
InChIKeyVJFAQZPDPQCOSD-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.60
Rot. Bonds5

About tert-butyl 4-anilino-1-benzyl-3,6-dihydro-2H-pyridine-5-carboxylate

tert-butyl 4-anilino-1-benzyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 134849513) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl 4-anilino-1-benzyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-anilino-1-benzyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID134849513
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Nametert-butyl 4-anilino-1-benzyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(Nc2ccccc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C23H28N2O2/c1-23(2,3)27-22(26)20-17-25(16-18-10-6-4-7-11-18)15-14-21(20)24-19-12-8-5-9-13-19/h4-13,24H,14-17H2,1-3H3
InChIKeyVJFAQZPDPQCOSD-UHFFFAOYSA-N
XLogP4.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-anilino-1-benzyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of tert-butyl 4-anilino-1-benzyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 134849513) is tert-butyl 4-anilino-1-benzyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 4-anilino-1-benzyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 4-anilino-1-benzyl-3,6-dihydro-2H-pyridine-5-carboxylate is CC(C)(C)OC(=O)C1=C(Nc2ccccc2)CCN(Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 4-anilino-1-benzyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is VJFAQZPDPQCOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-23(2,3)27-22(26)20-17-25(16-18-10-6-4-7-11-18)15-14-21(20)24-19-12-8-5-9-13-19/h4-13,24H,14-17H2,1-3H3.
What are the key properties of tert-butyl 4-anilino-1-benzyl-3,6-dihydro-2H-pyridine-5-carboxylate?
tert-butyl 4-anilino-1-benzyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-anilino-1-benzyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 134849513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).