ethyl 4-[[3-(2-cyano-3-pyridinyl)benzoyl]amino]piperidine-1-carboxylate

C21H22N4O3 — CID 118772494

IUPACethyl 4-[[3-(2-cyano-3-pyridinyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cccc(-c3cccnc3C#N)c2)CC1
InChIInChI=1S/C21H22N4O3/c1-2-28-21(27)25-11-8-17(9-12-25)24-20(26)16-6-3-5-15(13-16)18-7-4-10-23-19(18)14-22/h3-7,10,13,17H,2,8-9,11-12H2,1H3,(H,24,26)
InChIKeyAZEBLNRFOBZHLA-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.97
Rot. Bonds4

About ethyl 4-[[3-(2-cyano-3-pyridinyl)benzoyl]amino]piperidine-1-carboxylate

ethyl 4-[[3-(2-cyano-3-pyridinyl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 118772494) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 4-[[3-(2-cyano-3-pyridinyl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(2-cyano-3-pyridinyl)benzoyl]amino]piperidine-1-carboxylate
PubChem CID118772494
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Nameethyl 4-[[3-(2-cyano-3-pyridinyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cccc(-c3cccnc3C#N)c2)CC1
InChIInChI=1S/C21H22N4O3/c1-2-28-21(27)25-11-8-17(9-12-25)24-20(26)16-6-3-5-15(13-16)18-7-4-10-23-19(18)14-22/h3-7,10,13,17H,2,8-9,11-12H2,1H3,(H,24,26)
InChIKeyAZEBLNRFOBZHLA-UHFFFAOYSA-N
XLogP2.97
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-cyano-3-pyridinyl)benzamide
CID 125161692
ethyl 4-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 110355797
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[(4-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 17473701
ethyl 4-[(3-acetamidobenzoyl)amino]piperidine-1-carboxylate
CID 9451154
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate
CID 24710040
ethyl 4-[(2-methyl-4-phenylpyridine-3-carbonyl)amino]piperidine-1-carboxylate
CID 77086895
ethyl 4-[[2-(morpholine-4-carbonyl)pyridine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109082996
ethyl 4-[[2-(butylamino)pyridine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109165564
ethyl 4-[[3-[(4-fluorophenyl)methoxy]benzoyl]amino]piperidine-1-carboxylate
CID 32964503
methyl 4-[(3-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 86841427

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(2-cyano-3-pyridinyl)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(2-cyano-3-pyridinyl)benzoyl]amino]piperidine-1-carboxylate (CID 118772494) is ethyl 4-[[3-(2-cyano-3-pyridinyl)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(2-cyano-3-pyridinyl)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(2-cyano-3-pyridinyl)benzoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cccc(-c3cccnc3C#N)c2)CC1.
What is the InChIKey of ethyl 4-[[3-(2-cyano-3-pyridinyl)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is AZEBLNRFOBZHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-28-21(27)25-11-8-17(9-12-25)24-20(26)16-6-3-5-15(13-16)18-7-4-10-23-19(18)14-22/h3-7,10,13,17H,2,8-9,11-12H2,1H3,(H,24,26).
What are the key properties of ethyl 4-[[3-(2-cyano-3-pyridinyl)benzoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[3-(2-cyano-3-pyridinyl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(2-cyano-3-pyridinyl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118772494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).