N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide

C21H25ClN2O4 — CID 108540524

IUPACN-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NCCNC(=O)COc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C21H25ClN2O4/c1-4-27-17-7-5-16(6-8-17)21(26)24-10-9-23-19(25)13-28-18-11-14(2)20(22)15(3)12-18/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyQQYJNFCXXXUFJI-UHFFFAOYSA-N
MW404.89 g/mol
LogP3.28
Rot. Bonds9

About N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide

N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide (PubChem CID 108540524) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide
PubChem CID108540524
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC NameN-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NCCNC(=O)COc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C21H25ClN2O4/c1-4-27-17-7-5-16(6-8-17)21(26)24-10-9-23-19(25)13-28-18-11-14(2)20(22)15(3)12-18/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyQQYJNFCXXXUFJI-UHFFFAOYSA-N
XLogP3.28
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide
CID 108539348
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide
CID 108541231
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108541227
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3,5-dihydroxybenzamide
CID 108541263
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-4-(2-ethoxyethoxy)benzohydrazide
CID 17112722
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-4-(2-methoxyethoxy)benzohydrazide
CID 17353571
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide
CID 108541230
2-chloro-N-[2-[[2-(4-ethoxyphenoxy)acetyl]amino]ethyl]benzamide
CID 46461477
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-(2,4-dimethylphenoxy)acetamide
CID 108539806
N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 55545672
N-[2-[[2-(4-ethoxyphenoxy)acetyl]amino]ethyl]-3-fluorobenzamide
CID 108542788
2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 43915360

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide?
The IUPAC name of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide (CID 108540524) is N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide?
The canonical SMILES for N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NCCNC(=O)COc2cc(C)c(Cl)c(C)c2)cc1.
What is the InChIKey of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide?
The InChIKey is QQYJNFCXXXUFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-4-27-17-7-5-16(6-8-17)21(26)24-10-9-23-19(25)13-28-18-11-14(2)20(22)15(3)12-18/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide?
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide has a molecular weight of 404.89 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide is sourced from PubChem (CID 108540524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).