[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate

C22H26ClNO5 — CID 7654278

IUPAC[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C22H26ClNO5/c1-6-28-21-18(23)10-17(11-19(21)27-5)22(26)29-12-20(25)24-15(4)16-8-7-13(2)14(3)9-16/h7-11,15H,6,12H2,1-5H3,(H,24,25)/t15-/m0/s1
InChIKeyVPGOJEFROKQOOF-HNNXBMFYSA-N
MW419.91 g/mol
LogP4.40
Rot. Bonds8

About [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate

[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate (PubChem CID 7654278) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
PubChem CID7654278
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C22H26ClNO5/c1-6-28-21-18(23)10-17(11-19(21)27-5)22(26)29-12-20(25)24-15(4)16-8-7-13(2)14(3)9-16/h7-11,15H,6,12H2,1-5H3,(H,24,25)/t15-/m0/s1
InChIKeyVPGOJEFROKQOOF-HNNXBMFYSA-N
XLogP4.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate with MolForge

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253728
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253828
[2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 95181099
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775527
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253702
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 46630070
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 41145608
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783604
3-chloro-4-ethoxy-5-methoxy-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 55709358
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 7810876
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654496
[2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654549

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate (CID 7654278) is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate is CCOc1c(Cl)cc(C(=O)OCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1OC.
What is the InChIKey of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The InChIKey is VPGOJEFROKQOOF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-6-28-21-18(23)10-17(11-19(21)27-5)22(26)29-12-20(25)24-15(4)16-8-7-13(2)14(3)9-16/h7-11,15H,6,12H2,1-5H3,(H,24,25)/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate has a molecular weight of 419.91 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 7654278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).