4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide

C18H23N3O3 — CID 95786379

IUPAC4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)N2CCC[C@@H](CC(N)=O)C2)cc1
InChIInChI=1S/C18H23N3O3/c1-20-18(24)15-7-4-13(5-8-15)6-9-17(23)21-10-2-3-14(12-21)11-16(19)22/h4-9,14H,2-3,10-12H2,1H3,(H2,19,22)(H,20,24)/b9-6+/t14-/m0/s1
InChIKeyKPIFDZBUHRPJFY-MRZGDXHCSA-N
MW329.40 g/mol
LogP1.17
Rot. Bonds5

About 4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 95786379) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID95786379
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)N2CCC[C@@H](CC(N)=O)C2)cc1
InChIInChI=1S/C18H23N3O3/c1-20-18(24)15-7-4-13(5-8-15)6-9-17(23)21-10-2-3-14(12-21)11-16(19)22/h4-9,14H,2-3,10-12H2,1H3,(H2,19,22)(H,20,24)/b9-6+/t14-/m0/s1
InChIKeyKPIFDZBUHRPJFY-MRZGDXHCSA-N
XLogP1.17
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide 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

4-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 126779744
4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 43589542
4-[(E)-3-[(2S)-2-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 95285808
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371
4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134034300
2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 122133625
(E)-3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422109
1-[(E)-3-(4-aminophenyl)prop-2-enoyl]-N-methylpiperidine-3-carboxamide
CID 103195240
4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 76941839
methyl 2-[1-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]acetate
CID 75396811
methyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate
CID 86971190
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 102978536

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 95786379) is 4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)N2CCC[C@@H](CC(N)=O)C2)cc1.
What is the InChIKey of 4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is KPIFDZBUHRPJFY-MRZGDXHCSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-20-18(24)15-7-4-13(5-8-15)6-9-17(23)21-10-2-3-14(12-21)11-16(19)22/h4-9,14H,2-3,10-12H2,1H3,(H2,19,22)(H,20,24)/b9-6+/t14-/m0/s1.
What are the key properties of 4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 329.40 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 95786379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).