[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-acetamido-2-cyclopentylacetate

C18H20ClN3O4 — CID 55459650

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-acetamido-2-cyclopentylacetate
SMILESCC(=O)NC(C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1)C1CCCC1
InChIInChI=1S/C18H20ClN3O4/c1-11(23)21-17(12-4-2-3-5-12)18(25)26-10-16(24)22-14-7-6-13(9-20)15(19)8-14/h6-8,12,17H,2-5,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyAIWUTYXABAUTMJ-UHFFFAOYSA-N
MW377.83 g/mol
LogP2.39
Rot. Bonds6

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-acetamido-2-cyclopentylacetate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-acetamido-2-cyclopentylacetate (PubChem CID 55459650) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-acetamido-2-cyclopentylacetate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-acetamido-2-cyclopentylacetate
PubChem CID55459650
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-acetamido-2-cyclopentylacetate
SMILESCC(=O)NC(C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1)C1CCCC1
InChIInChI=1S/C18H20ClN3O4/c1-11(23)21-17(12-4-2-3-5-12)18(25)26-10-16(24)22-14-7-6-13(9-20)15(19)8-14/h6-8,12,17H,2-5,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyAIWUTYXABAUTMJ-UHFFFAOYSA-N
XLogP2.39
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-2-cyclopentylacetate
CID 55460194
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833499
N-(3-chloro-4-cyanophenyl)-2-(cyclooctylamino)acetamide
CID 9265066
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227700
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555603
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065890
N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)acetamide
CID 54924873
2-(2-aminoethoxy)-N-(3-chloro-4-cyanophenyl)acetamide
CID 79463983
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32960391
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
CID 8708615

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-acetamido-2-cyclopentylacetate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-acetamido-2-cyclopentylacetate (CID 55459650) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-acetamido-2-cyclopentylacetate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-acetamido-2-cyclopentylacetate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-acetamido-2-cyclopentylacetate is CC(=O)NC(C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1)C1CCCC1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-acetamido-2-cyclopentylacetate?
The InChIKey is AIWUTYXABAUTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-11(23)21-17(12-4-2-3-5-12)18(25)26-10-16(24)22-14-7-6-13(9-20)15(19)8-14/h6-8,12,17H,2-5,10H2,1H3,(H,21,23)(H,22,24).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-acetamido-2-cyclopentylacetate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-acetamido-2-cyclopentylacetate has a molecular weight of 377.83 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-acetamido-2-cyclopentylacetate is sourced from PubChem (CID 55459650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).