[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C18H21N3O4 — CID 2548847

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC1CCN(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)CC1
InChIInChI=1S/C18H21N3O4/c1-13-7-10-21(11-8-13)17(23)12-25-18(24)14-2-4-15(5-3-14)20-16(22)6-9-19/h2-5,13H,6-8,10-12H2,1H3,(H,20,22)
InChIKeyFYRUPVGCGWDTHE-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.95
Rot. Bonds5

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 2548847) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID2548847
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC1CCN(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)CC1
InChIInChI=1S/C18H21N3O4/c1-13-7-10-21(11-8-13)17(23)12-25-18(24)14-2-4-15(5-3-14)20-16(22)6-9-19/h2-5,13H,6-8,10-12H2,1H3,(H,20,22)
InChIKeyFYRUPVGCGWDTHE-UHFFFAOYSA-N
XLogP1.95
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate 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

[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 42901070
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2380096
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 55398209
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate
CID 7734234
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylamino)benzoate
CID 2387369
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 41249140
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 4652070
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2370489
2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 32697295
2-cyano-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 168523258
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195508

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 2548847) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is CC1CCN(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is FYRUPVGCGWDTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-13-7-10-21(11-8-13)17(23)12-25-18(24)14-2-4-15(5-3-14)20-16(22)6-9-19/h2-5,13H,6-8,10-12H2,1H3,(H,20,22).
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 343.38 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 2548847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).