ethyl 2-[3-[3-(5-chloro-2-methoxyanilino)propanoylamino]phenoxy]acetate

C20H23ClN2O5 — CID 47824982

IUPACethyl 2-[3-[3-(5-chloro-2-methoxyanilino)propanoylamino]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(NC(=O)CCNc2cc(Cl)ccc2OC)c1
InChIInChI=1S/C20H23ClN2O5/c1-3-27-20(25)13-28-16-6-4-5-15(12-16)23-19(24)9-10-22-17-11-14(21)7-8-18(17)26-2/h4-8,11-12,22H,3,9-10,13H2,1-2H3,(H,23,24)
InChIKeyNKJRMQMQLXEMNM-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.73
Rot. Bonds10

About ethyl 2-[3-[3-(5-chloro-2-methoxyanilino)propanoylamino]phenoxy]acetate

ethyl 2-[3-[3-(5-chloro-2-methoxyanilino)propanoylamino]phenoxy]acetate (PubChem CID 47824982) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is ethyl 2-[3-[3-(5-chloro-2-methoxyanilino)propanoylamino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[3-(5-chloro-2-methoxyanilino)propanoylamino]phenoxy]acetate
PubChem CID47824982
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Nameethyl 2-[3-[3-(5-chloro-2-methoxyanilino)propanoylamino]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(NC(=O)CCNc2cc(Cl)ccc2OC)c1
InChIInChI=1S/C20H23ClN2O5/c1-3-27-20(25)13-28-16-6-4-5-15(12-16)23-19(24)9-10-22-17-11-14(21)7-8-18(17)26-2/h4-8,11-12,22H,3,9-10,13H2,1-2H3,(H,23,24)
InChIKeyNKJRMQMQLXEMNM-UHFFFAOYSA-N
XLogP3.73
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenoxy]acetate
CID 39269639
N-(3-acetylphenyl)-3-(5-chloro-2-methoxyanilino)propanamide
CID 47824671
N-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]phenyl]propanamide
CID 18870278
3-(5-chloro-2-methoxyanilino)-N-(4-chlorophenyl)propanamide
CID 109038111
4-[3-(5-chloro-2-methoxyanilino)propanoylamino]benzamide
CID 56784810
N-(3-chlorophenyl)-3-(2-ethoxyanilino)propanamide
CID 109037963
2-[3-[[3-(5-chloro-2-methoxyanilino)propanoylamino]methyl]phenoxy]acetic acid
CID 119246476
3-(5-chloro-2-methoxyanilino)-N-(2-methylphenyl)propanamide
CID 47824653
3-(5-chloro-2-methylanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109038452
3-(5-chloro-2-methoxyanilino)-N-(2,6-difluorophenyl)propanamide
CID 109039179
N-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-5-methylanilino)propanamide
CID 47877577
3-(4-chloro-2-methoxy-5-methylanilino)-N-(3-chlorophenyl)propanamide
CID 109038015

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-(5-chloro-2-methoxyanilino)propanoylamino]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[3-(5-chloro-2-methoxyanilino)propanoylamino]phenoxy]acetate (CID 47824982) is ethyl 2-[3-[3-(5-chloro-2-methoxyanilino)propanoylamino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[3-(5-chloro-2-methoxyanilino)propanoylamino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[3-(5-chloro-2-methoxyanilino)propanoylamino]phenoxy]acetate is CCOC(=O)COc1cccc(NC(=O)CCNc2cc(Cl)ccc2OC)c1.
What is the InChIKey of ethyl 2-[3-[3-(5-chloro-2-methoxyanilino)propanoylamino]phenoxy]acetate?
The InChIKey is NKJRMQMQLXEMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-3-27-20(25)13-28-16-6-4-5-15(12-16)23-19(24)9-10-22-17-11-14(21)7-8-18(17)26-2/h4-8,11-12,22H,3,9-10,13H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-[3-[3-(5-chloro-2-methoxyanilino)propanoylamino]phenoxy]acetate?
ethyl 2-[3-[3-(5-chloro-2-methoxyanilino)propanoylamino]phenoxy]acetate has a molecular weight of 406.87 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-(5-chloro-2-methoxyanilino)propanoylamino]phenoxy]acetate is sourced from PubChem (CID 47824982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).