[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate

C21H25NO7 — CID 9203471

IUPAC[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)COC(=O)c2cccc(OC)c2OC)c1
InChIInChI=1S/C21H25NO7/c1-13(16-11-14(25-2)9-10-17(16)26-3)22-19(23)12-29-21(24)15-7-6-8-18(27-4)20(15)28-5/h6-11,13H,12H2,1-5H3,(H,22,23)/t13-/m1/s1
InChIKeyRDGLVLVMIBUJJG-CYBMUJFWSA-N
MW403.43 g/mol
LogP2.76
Rot. Bonds9

About [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate

[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate (PubChem CID 9203471) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
PubChem CID9203471
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)COC(=O)c2cccc(OC)c2OC)c1
InChIInChI=1S/C21H25NO7/c1-13(16-11-14(25-2)9-10-17(16)26-3)22-19(23)12-29-21(24)15-7-6-8-18(27-4)20(15)28-5/h6-11,13H,12H2,1-5H3,(H,22,23)/t13-/m1/s1
InChIKeyRDGLVLVMIBUJJG-CYBMUJFWSA-N
XLogP2.76
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 95181228
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-methylbenzoate
CID 9202550
[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 50929753
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203454
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200265
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290592
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55400463
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229198
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806776
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate
CID 46609550
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807923
2-O-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504459

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate (CID 9203471) is [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate is COc1ccc(OC)c([C@@H](C)NC(=O)COC(=O)c2cccc(OC)c2OC)c1.
What is the InChIKey of [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate?
The InChIKey is RDGLVLVMIBUJJG-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H25NO7/c1-13(16-11-14(25-2)9-10-17(16)26-3)22-19(23)12-29-21(24)15-7-6-8-18(27-4)20(15)28-5/h6-11,13H,12H2,1-5H3,(H,22,23)/t13-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate?
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate has a molecular weight of 403.43 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 9203471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).