[[4-(2-phenylethynyl)benzoyl]amino] piperidine-4-carboxylate

C21H20N2O3 — CID 87103068

IUPAC[[4-(2-phenylethynyl)benzoyl]amino] piperidine-4-carboxylate
SMILESO=C(NOC(=O)C1CCNCC1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C21H20N2O3/c24-20(23-26-21(25)19-12-14-22-15-13-19)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-11,19,22H,12-15H2,(H,23,24)
InChIKeyLUWNPBAXHFVXET-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.27
Rot. Bonds2

About [[4-(2-phenylethynyl)benzoyl]amino] piperidine-4-carboxylate

[[4-(2-phenylethynyl)benzoyl]amino] piperidine-4-carboxylate (PubChem CID 87103068) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is [[4-(2-phenylethynyl)benzoyl]amino] piperidine-4-carboxylate.

Molecular Properties

Compound Name[[4-(2-phenylethynyl)benzoyl]amino] piperidine-4-carboxylate
PubChem CID87103068
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name[[4-(2-phenylethynyl)benzoyl]amino] piperidine-4-carboxylate
SMILESO=C(NOC(=O)C1CCNCC1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C21H20N2O3/c24-20(23-26-21(25)19-12-14-22-15-13-19)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-11,19,22H,12-15H2,(H,23,24)
InChIKeyLUWNPBAXHFVXET-UHFFFAOYSA-N
XLogP2.27
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethoxy-4-(2-phenylethynyl)benzamide
CID 18169125
2-phenylethynyl cyclopropanecarboxylate
CID 133064152
phenylmethoxycarbonylamino pyrrolidine-3-carboxylate
CID 175425879
(4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate
CID 20724292
methyl (2R)-2-phenyl-2-[[4-(2-phenylethynyl)benzoyl]amino]acetate
CID 71580592
4-(2-phenylethynyl)benzoate
CID 7176510
4-(2-phenylethynyl)benzamide
CID 23130608
N-(piperidin-4-ylcarbamoyl)benzamide
CID 12608582
benzyl piperidine-4-carboxylate;ethanol
CID 158740080
3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide
CID 22110606
phenyl-[(3R)-pyrrolidin-3-yl]methanone
CID 86327261
methyl piperidine-4-carboxylate;hydrochloride
CID 18783829

Frequently Asked Questions

What is the IUPAC name of [[4-(2-phenylethynyl)benzoyl]amino] piperidine-4-carboxylate?
The IUPAC name of [[4-(2-phenylethynyl)benzoyl]amino] piperidine-4-carboxylate (CID 87103068) is [[4-(2-phenylethynyl)benzoyl]amino] piperidine-4-carboxylate.
What is the SMILES notation for [[4-(2-phenylethynyl)benzoyl]amino] piperidine-4-carboxylate?
The canonical SMILES for [[4-(2-phenylethynyl)benzoyl]amino] piperidine-4-carboxylate is O=C(NOC(=O)C1CCNCC1)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of [[4-(2-phenylethynyl)benzoyl]amino] piperidine-4-carboxylate?
The InChIKey is LUWNPBAXHFVXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-20(23-26-21(25)19-12-14-22-15-13-19)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-11,19,22H,12-15H2,(H,23,24).
What are the key properties of [[4-(2-phenylethynyl)benzoyl]amino] piperidine-4-carboxylate?
[[4-(2-phenylethynyl)benzoyl]amino] piperidine-4-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-phenylethynyl)benzoyl]amino] piperidine-4-carboxylate is sourced from PubChem (CID 87103068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).