[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate

C18H22ClN3O4 — CID 55998131

IUPAC[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)OC(C)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H22ClN3O4/c1-12(26-17(24)6-4-3-5-9-21-13(2)23)18(25)22-15-8-7-14(11-20)16(19)10-15/h7-8,10,12H,3-6,9H2,1-2H3,(H,21,23)(H,22,25)
InChIKeyGWNDHEIEPCJSBF-UHFFFAOYSA-N
MW379.84 g/mol
LogP2.78
Rot. Bonds9

About [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate

[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate (PubChem CID 55998131) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate.

Molecular Properties

Compound Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate
PubChem CID55998131
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)OC(C)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H22ClN3O4/c1-12(26-17(24)6-4-3-5-9-21-13(2)23)18(25)22-15-8-7-14(11-20)16(19)10-15/h7-8,10,12H,3-6,9H2,1-2H3,(H,21,23)(H,22,25)
InChIKeyGWNDHEIEPCJSBF-UHFFFAOYSA-N
XLogP2.78
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate with MolForge

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Related Compounds

[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate
CID 55425089
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8958353
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959386
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 46617467
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977688
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640717
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate
CID 8861348
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate
CID 26985754
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate
CID 52532702
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate
CID 46622117
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8856691
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8957902

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate?
The IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate (CID 55998131) is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate.
What is the SMILES notation for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate?
The canonical SMILES for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate is CC(=O)NCCCCCC(=O)OC(C)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate?
The InChIKey is GWNDHEIEPCJSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-12(26-17(24)6-4-3-5-9-21-13(2)23)18(25)22-15-8-7-14(11-20)16(19)10-15/h7-8,10,12H,3-6,9H2,1-2H3,(H,21,23)(H,22,25).
What are the key properties of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate?
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate has a molecular weight of 379.84 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate is sourced from PubChem (CID 55998131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).