ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate

C18H23N3O3 — CID 16554666

IUPACethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(C)C(=O)Nc2cccc(C#N)c2)C1
InChIInChI=1S/C18H23N3O3/c1-3-24-18(23)15-7-5-9-21(12-15)13(2)17(22)20-16-8-4-6-14(10-16)11-19/h4,6,8,10,13,15H,3,5,7,9,12H2,1-2H3,(H,20,22)
InChIKeyQQLNNUZXCLHMAA-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.16
Rot. Bonds5

About ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate

ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate (PubChem CID 16554666) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
PubChem CID16554666
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nameethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(C)C(=O)Nc2cccc(C#N)c2)C1
InChIInChI=1S/C18H23N3O3/c1-3-24-18(23)15-7-5-9-21(12-15)13(2)17(22)20-16-8-4-6-14(10-16)11-19/h4,6,8,10,13,15H,3,5,7,9,12H2,1-2H3,(H,20,22)
InChIKeyQQLNNUZXCLHMAA-UHFFFAOYSA-N
XLogP2.16
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 9444799
ethyl 1-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46800902
ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532743
(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)propanamide
CID 11940267
ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 9444749
ethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532003
ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate
CID 98764431
ethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46631046
N-(3-cyanophenyl)-2-(3,5-dimethylpiperidin-1-yl)propanamide
CID 18083490
ethyl 1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46631086
ethyl (3R)-1-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]piperidine-3-carboxylate
CID 27069320
N-(3-cyanophenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]propanamide
CID 79835043

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate (CID 16554666) is ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(C)C(=O)Nc2cccc(C#N)c2)C1.
What is the InChIKey of ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The InChIKey is QQLNNUZXCLHMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-24-18(23)15-7-5-9-21(12-15)13(2)17(22)20-16-8-4-6-14(10-16)11-19/h4,6,8,10,13,15H,3,5,7,9,12H2,1-2H3,(H,20,22).
What are the key properties of ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 16554666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).