2-chloro-N-[2-[4-(2,6-dimethylphenoxy)butanoylamino]ethyl]-6-fluorobenzamide

C21H24ClFN2O3 — CID 108541709

IUPAC2-chloro-N-[2-[4-(2,6-dimethylphenoxy)butanoylamino]ethyl]-6-fluorobenzamide
SMILESCc1cccc(C)c1OCCCC(=O)NCCNC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C21H24ClFN2O3/c1-14-6-3-7-15(2)20(14)28-13-5-10-18(26)24-11-12-25-21(27)19-16(22)8-4-9-17(19)23/h3-4,6-9H,5,10-13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyWYTOJCZXEUPCPD-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.80
Rot. Bonds9

About 2-chloro-N-[2-[4-(2,6-dimethylphenoxy)butanoylamino]ethyl]-6-fluorobenzamide

2-chloro-N-[2-[4-(2,6-dimethylphenoxy)butanoylamino]ethyl]-6-fluorobenzamide (PubChem CID 108541709) has the molecular formula C21H24ClFN2O3 and a molecular weight of 406.89 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(2,6-dimethylphenoxy)butanoylamino]ethyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(2,6-dimethylphenoxy)butanoylamino]ethyl]-6-fluorobenzamide
PubChem CID108541709
Molecular FormulaC21H24ClFN2O3
Molecular Weight406.89 g/mol
Exact Mass406.15
IUPAC Name2-chloro-N-[2-[4-(2,6-dimethylphenoxy)butanoylamino]ethyl]-6-fluorobenzamide
SMILESCc1cccc(C)c1OCCCC(=O)NCCNC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C21H24ClFN2O3/c1-14-6-3-7-15(2)20(14)28-13-5-10-18(26)24-11-12-25-21(27)19-16(22)8-4-9-17(19)23/h3-4,6-9H,5,10-13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyWYTOJCZXEUPCPD-UHFFFAOYSA-N
XLogP3.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide
CID 108572936
N-(2-acetamidoethyl)-4-(2,6-dimethylphenoxy)butanamide
CID 108572937
2-chloro-6-fluoro-N-(2-methoxyethyl)benzamide
CID 17217215
2-chloro-6-fluoro-N-[2-(2,4,5-trimethylphenoxy)ethyl]benzamide
CID 113101243
2-chloro-N-[2-(3,3-dimethylbutanoylamino)ethyl]-6-fluorobenzamide
CID 108575170
N-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]-2,6-dimethoxybenzamide
CID 108538805
2-chloro-6-fluoro-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119503921
2,5-dichloro-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide
CID 108541813
2-chloro-N-[2-[(2,2-dichloroacetyl)amino]ethyl]-6-fluorobenzamide
CID 108575168
methyl 3-(2,6-dichlorophenyl)-5-[4-(2,6-dimethylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate
CID 108768600
2-chloro-6-fluoro-N-[2-(2-methylanilino)-2-oxoethyl]benzamide
CID 112996056
3-(2,6-dimethylphenoxy)-N-(4-hydroxybutyl)propanamide
CID 106843337

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(2,6-dimethylphenoxy)butanoylamino]ethyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-[4-(2,6-dimethylphenoxy)butanoylamino]ethyl]-6-fluorobenzamide (CID 108541709) is 2-chloro-N-[2-[4-(2,6-dimethylphenoxy)butanoylamino]ethyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(2,6-dimethylphenoxy)butanoylamino]ethyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-[4-(2,6-dimethylphenoxy)butanoylamino]ethyl]-6-fluorobenzamide is Cc1cccc(C)c1OCCCC(=O)NCCNC(=O)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[4-(2,6-dimethylphenoxy)butanoylamino]ethyl]-6-fluorobenzamide?
The InChIKey is WYTOJCZXEUPCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3/c1-14-6-3-7-15(2)20(14)28-13-5-10-18(26)24-11-12-25-21(27)19-16(22)8-4-9-17(19)23/h3-4,6-9H,5,10-13H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 2-chloro-N-[2-[4-(2,6-dimethylphenoxy)butanoylamino]ethyl]-6-fluorobenzamide?
2-chloro-N-[2-[4-(2,6-dimethylphenoxy)butanoylamino]ethyl]-6-fluorobenzamide has a molecular weight of 406.89 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(2,6-dimethylphenoxy)butanoylamino]ethyl]-6-fluorobenzamide is sourced from PubChem (CID 108541709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).