[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

C18H15Cl2N3O4 — CID 7554976

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2N3O4/c1-11(24)22-15(7-12-5-3-2-4-6-12)18(26)27-10-16(25)23-17-14(20)8-13(19)9-21-17/h2-9H,10H2,1H3,(H,22,24)(H,21,23,25)/b15-7-
InChIKeyJDWSOEPGCHBLIQ-CHHVJCJISA-N
MW408.24 g/mol
LogP3.05
Rot. Bonds6

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 7554976) has the molecular formula C18H15Cl2N3O4 and a molecular weight of 408.24 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID7554976
Molecular FormulaC18H15Cl2N3O4
Molecular Weight408.24 g/mol
Exact Mass407.04
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2N3O4/c1-11(24)22-15(7-12-5-3-2-4-6-12)18(26)27-10-16(25)23-17-14(20)8-13(19)9-21-17/h2-9H,10H2,1H3,(H,22,24)(H,21,23,25)/b15-7-
InChIKeyJDWSOEPGCHBLIQ-CHHVJCJISA-N
XLogP3.05
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate with MolForge

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Related Compounds

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate
CID 4853133
2-(2,4-dichlorophenoxy)ethyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7554951
[2-(4-methoxyanilino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284834
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2610224
[2-(3-methoxyanilino)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2610170
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 2610338
[2-(benzylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284841
[2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284877
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7555043
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 98572561
propyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 12635852
[2-oxo-2-(2-phenoxyethylamino)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 8522752

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 7554976) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is JDWSOEPGCHBLIQ-CHHVJCJISA-N. The full InChI is InChI=1S/C18H15Cl2N3O4/c1-11(24)22-15(7-12-5-3-2-4-6-12)18(26)27-10-16(25)23-17-14(20)8-13(19)9-21-17/h2-9H,10H2,1H3,(H,22,24)(H,21,23,25)/b15-7-.
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 408.24 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 7554976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).