[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate

C27H28N2O5 — CID 46609824

IUPAC[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)C2CCN(C(=O)c3ccco3)CC2)c2ccccc2)c1
InChIInChI=1S/C27H28N2O5/c1-18-15-19(2)17-22(16-18)28-25(30)24(20-7-4-3-5-8-20)34-27(32)21-10-12-29(13-11-21)26(31)23-9-6-14-33-23/h3-9,14-17,21,24H,10-13H2,1-2H3,(H,28,30)
InChIKeyVDOXAIQEWRZPIZ-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.67
Rot. Bonds6

About [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate

[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate (PubChem CID 46609824) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate
PubChem CID46609824
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)C2CCN(C(=O)c3ccco3)CC2)c2ccccc2)c1
InChIInChI=1S/C27H28N2O5/c1-18-15-19(2)17-22(16-18)28-25(30)24(20-7-4-3-5-8-20)34-27(32)21-10-12-29(13-11-21)26(31)23-9-6-14-33-23/h3-9,14-17,21,24H,10-13H2,1-2H3,(H,28,30)
InChIKeyVDOXAIQEWRZPIZ-UHFFFAOYSA-N
XLogP4.67
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate
CID 37167988
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 55424509
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 42922292
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 46626989
[(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 39968800
[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 98282761
furan-2-yl-[4-[methoxy(phenyl)methyl]piperidin-1-yl]methanone
CID 110357772
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3428865
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631518
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1-(furan-2-carbonyl)piperidine-3-carboxylate
CID 42938929
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 55403557
2-amino-N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-phenylacetamide;hydrochloride
CID 119277094

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate (CID 46609824) is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate is Cc1cc(C)cc(NC(=O)C(OC(=O)C2CCN(C(=O)c3ccco3)CC2)c2ccccc2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is VDOXAIQEWRZPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-18-15-19(2)17-22(16-18)28-25(30)24(20-7-4-3-5-8-20)34-27(32)21-10-12-29(13-11-21)26(31)23-9-6-14-33-23/h3-9,14-17,21,24H,10-13H2,1-2H3,(H,28,30).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate?
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 46609824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).