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

C18H23N3O3 — CID 95285808

IUPAC4-[(E)-3-[(2S)-2-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)N2CCCC[C@H]2CC(N)=O)cc1
InChIInChI=1S/C18H23N3O3/c1-20-18(24)14-8-5-13(6-9-14)7-10-17(23)21-11-3-2-4-15(21)12-16(19)22/h5-10,15H,2-4,11-12H2,1H3,(H2,19,22)(H,20,24)/b10-7+/t15-/m0/s1
InChIKeyBCZQDJAWHWSEQP-VSGCLNPGSA-N
MW329.40 g/mol
LogP1.32
Rot. Bonds5

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

4-[(E)-3-[(2S)-2-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 95285808) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[(E)-3-[(2S)-2-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[(2S)-2-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID95285808
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-[(E)-3-[(2S)-2-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)N2CCCC[C@H]2CC(N)=O)cc1
InChIInChI=1S/C18H23N3O3/c1-20-18(24)14-8-5-13(6-9-14)7-10-17(23)21-11-3-2-4-15(21)12-16(19)22/h5-10,15H,2-4,11-12H2,1H3,(H2,19,22)(H,20,24)/b10-7+/t15-/m0/s1
InChIKeyBCZQDJAWHWSEQP-VSGCLNPGSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(2S)-2-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[(2S)-2-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 95285808) is 4-[(E)-3-[(2S)-2-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[(2S)-2-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[(2S)-2-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)N2CCCC[C@H]2CC(N)=O)cc1.
What is the InChIKey of 4-[(E)-3-[(2S)-2-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is BCZQDJAWHWSEQP-VSGCLNPGSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-20-18(24)14-8-5-13(6-9-14)7-10-17(23)21-11-3-2-4-15(21)12-16(19)22/h5-10,15H,2-4,11-12H2,1H3,(H2,19,22)(H,20,24)/b10-7+/t15-/m0/s1.
What are the key properties of 4-[(E)-3-[(2S)-2-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[(2S)-2-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 329.40 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(2S)-2-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 95285808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).