2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,4,5-trichlorophenyl)propanamide

C16H19Cl3N2O3 — CID 55591466

IUPAC2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,4,5-trichlorophenyl)propanamide
SMILESCC(C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H19Cl3N2O3/c1-10(21-4-2-16(3-5-21)23-6-7-24-16)15(22)20-14-9-12(18)11(17)8-13(14)19/h8-10H,2-7H2,1H3,(H,20,22)
InChIKeyUEIOHAIGYNIAGF-UHFFFAOYSA-N
MW393.70 g/mol
LogP3.81
Rot. Bonds3

About 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,4,5-trichlorophenyl)propanamide

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,4,5-trichlorophenyl)propanamide (PubChem CID 55591466) has the molecular formula C16H19Cl3N2O3 and a molecular weight of 393.70 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,4,5-trichlorophenyl)propanamide.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,4,5-trichlorophenyl)propanamide
PubChem CID55591466
Molecular FormulaC16H19Cl3N2O3
Molecular Weight393.70 g/mol
Exact Mass392.05
IUPAC Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,4,5-trichlorophenyl)propanamide
SMILESCC(C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H19Cl3N2O3/c1-10(21-4-2-16(3-5-21)23-6-7-24-16)15(22)20-14-9-12(18)11(17)8-13(14)19/h8-10H,2-7H2,1H3,(H,20,22)
InChIKeyUEIOHAIGYNIAGF-UHFFFAOYSA-N
XLogP3.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.70
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 41038243
(2S)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(methylcarbamoyl)propanamide
CID 35425676
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanoic acid
CID 20991583
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanamide
CID 51077604
(2S)-2-(4-acetylpiperazin-1-yl)-N-(2,4-dichlorophenyl)propanamide
CID 2690225
(2S)-2-(4-acetylpiperazin-1-yl)-N-(2,5-dichlorophenyl)propanamide
CID 2690255
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 55355629
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 55364731
(2R)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 30635620
N-(4-amino-2-chlorophenyl)-2-piperidin-1-ylpropanamide
CID 16786642
N-(2,3-dichlorophenyl)-2-morpholin-4-ylpropanamide
CID 51167813
2-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 55478057

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,4,5-trichlorophenyl)propanamide?
The IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,4,5-trichlorophenyl)propanamide (CID 55591466) is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,4,5-trichlorophenyl)propanamide.
What is the SMILES notation for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,4,5-trichlorophenyl)propanamide?
The canonical SMILES for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,4,5-trichlorophenyl)propanamide is CC(C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N1CCC2(CC1)OCCO2.
What is the InChIKey of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,4,5-trichlorophenyl)propanamide?
The InChIKey is UEIOHAIGYNIAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3N2O3/c1-10(21-4-2-16(3-5-21)23-6-7-24-16)15(22)20-14-9-12(18)11(17)8-13(14)19/h8-10H,2-7H2,1H3,(H,20,22).
What are the key properties of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,4,5-trichlorophenyl)propanamide?
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,4,5-trichlorophenyl)propanamide has a molecular weight of 393.70 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,4,5-trichlorophenyl)propanamide is sourced from PubChem (CID 55591466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).