[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate

C22H27NO5 — CID 8807923

IUPAC[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)COC(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C22H27NO5/c1-13-9-14(2)21(15(3)10-13)22(25)28-12-20(24)23-16(4)18-11-17(26-5)7-8-19(18)27-6/h7-11,16H,12H2,1-6H3,(H,23,24)/t16-/m0/s1
InChIKeyZVLPYIQUJJXFIC-INIZCTEOSA-N
MW385.46 g/mol
LogP3.66
Rot. Bonds7

About [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate

[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate (PubChem CID 8807923) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
PubChem CID8807923
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)COC(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C22H27NO5/c1-13-9-14(2)21(15(3)10-13)22(25)28-12-20(24)23-16(4)18-11-17(26-5)7-8-19(18)27-6/h7-11,16H,12H2,1-6H3,(H,23,24)/t16-/m0/s1
InChIKeyZVLPYIQUJJXFIC-INIZCTEOSA-N
XLogP3.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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-methylbenzoate
CID 9202550
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290592
2-O-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 41023044
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 9199315
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 42896418
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 8646385
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579412
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8679132
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 55398491
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228992
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203471

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate (CID 8807923) is [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate is COc1ccc(OC)c([C@H](C)NC(=O)COC(=O)c2c(C)cc(C)cc2C)c1.
What is the InChIKey of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
The InChIKey is ZVLPYIQUJJXFIC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27NO5/c1-13-9-14(2)21(15(3)10-13)22(25)28-12-20(24)23-16(4)18-11-17(26-5)7-8-19(18)27-6/h7-11,16H,12H2,1-6H3,(H,23,24)/t16-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate has a molecular weight of 385.46 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 8807923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).