ethyl 2-[4-[3-(2,6-dimethoxyphenyl)propanoylamino]phenyl]acetate

C21H25NO5 — CID 100789290

IUPACethyl 2-[4-[3-(2,6-dimethoxyphenyl)propanoylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CCc2c(OC)cccc2OC)cc1
InChIInChI=1S/C21H25NO5/c1-4-27-21(24)14-15-8-10-16(11-9-15)22-20(23)13-12-17-18(25-2)6-5-7-19(17)26-3/h5-11H,4,12-14H2,1-3H3,(H,22,23)
InChIKeyMKBMSOPHMSPQNJ-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.38
Rot. Bonds9

About ethyl 2-[4-[3-(2,6-dimethoxyphenyl)propanoylamino]phenyl]acetate

ethyl 2-[4-[3-(2,6-dimethoxyphenyl)propanoylamino]phenyl]acetate (PubChem CID 100789290) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is ethyl 2-[4-[3-(2,6-dimethoxyphenyl)propanoylamino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(2,6-dimethoxyphenyl)propanoylamino]phenyl]acetate
PubChem CID100789290
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Nameethyl 2-[4-[3-(2,6-dimethoxyphenyl)propanoylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CCc2c(OC)cccc2OC)cc1
InChIInChI=1S/C21H25NO5/c1-4-27-21(24)14-15-8-10-16(11-9-15)22-20(23)13-12-17-18(25-2)6-5-7-19(17)26-3/h5-11H,4,12-14H2,1-3H3,(H,22,23)
InChIKeyMKBMSOPHMSPQNJ-UHFFFAOYSA-N
XLogP3.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,6-dimethoxyphenyl)-N-(4-ethylphenyl)propanamide
CID 100789404
3-(2,6-dimethoxyphenyl)-N-(4-methylphenyl)propanamide
CID 100789389
3-(2,6-dimethoxyphenyl)-N-(3-methylphenyl)propanamide
CID 100789387
butyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate
CID 100789605
2-[4-[3-(2-methoxyphenyl)propanoylamino]phenyl]acetic acid
CID 17362890
ethyl 3-(2-fluoro-6-methoxyphenyl)propanoate
CID 134640472
3-(2,6-dimethoxyphenyl)-N-(2-methoxyphenyl)propanamide
CID 100789518
ethyl 2-[4-[(2-methoxy-5-methylbenzoyl)amino]phenyl]acetate
CID 23453048
3-(2,6-dimethoxyphenyl)-N-ethylpropanamide
CID 100789335
N-[4-(butanoylamino)phenyl]-2,6-dimethoxybenzamide
CID 954631
ethyl 4-(4-ethylanilino)-4-oxobutanoate
CID 60636835
ethyl 3-(2-chloro-6-methoxyphenyl)propanoate
CID 134632461

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(2,6-dimethoxyphenyl)propanoylamino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[3-(2,6-dimethoxyphenyl)propanoylamino]phenyl]acetate (CID 100789290) is ethyl 2-[4-[3-(2,6-dimethoxyphenyl)propanoylamino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-(2,6-dimethoxyphenyl)propanoylamino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[3-(2,6-dimethoxyphenyl)propanoylamino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)CCc2c(OC)cccc2OC)cc1.
What is the InChIKey of ethyl 2-[4-[3-(2,6-dimethoxyphenyl)propanoylamino]phenyl]acetate?
The InChIKey is MKBMSOPHMSPQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-4-27-21(24)14-15-8-10-16(11-9-15)22-20(23)13-12-17-18(25-2)6-5-7-19(17)26-3/h5-11H,4,12-14H2,1-3H3,(H,22,23).
What are the key properties of ethyl 2-[4-[3-(2,6-dimethoxyphenyl)propanoylamino]phenyl]acetate?
ethyl 2-[4-[3-(2,6-dimethoxyphenyl)propanoylamino]phenyl]acetate has a molecular weight of 371.43 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(2,6-dimethoxyphenyl)propanoylamino]phenyl]acetate is sourced from PubChem (CID 100789290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).