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

C19H23N3O4 — CID 42901070

IUPAC[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC1CCN(C(=O)C(C)OC(=O)c2ccc(NC(=O)CC#N)cc2)CC1
InChIInChI=1S/C19H23N3O4/c1-13-8-11-22(12-9-13)18(24)14(2)26-19(25)15-3-5-16(6-4-15)21-17(23)7-10-20/h3-6,13-14H,7-9,11-12H2,1-2H3,(H,21,23)
InChIKeyWLGNFBKJQOTOIQ-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.34
Rot. Bonds5

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

[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 42901070) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID42901070
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC1CCN(C(=O)C(C)OC(=O)c2ccc(NC(=O)CC#N)cc2)CC1
InChIInChI=1S/C19H23N3O4/c1-13-8-11-22(12-9-13)18(24)14(2)26-19(25)15-3-5-16(6-4-15)21-17(23)7-10-20/h3-6,13-14H,7-9,11-12H2,1-2H3,(H,21,23)
InChIKeyWLGNFBKJQOTOIQ-UHFFFAOYSA-N
XLogP2.34
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 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

[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808304
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548847
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808218
[1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 42901071
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808387
2-cyano-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 168523258
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 27343129
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662951
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662894
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808312
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7557851
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808256

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (CID 42901070) is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is CC1CCN(C(=O)C(C)OC(=O)c2ccc(NC(=O)CC#N)cc2)CC1.
What is the InChIKey of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is WLGNFBKJQOTOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-13-8-11-22(12-9-13)18(24)14(2)26-19(25)15-3-5-16(6-4-15)21-17(23)7-10-20/h3-6,13-14H,7-9,11-12H2,1-2H3,(H,21,23).
What are the key properties of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 357.41 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 42901070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).