[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate

C24H31NO6 — CID 9197950

IUPAC[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCCc1ccc([C@H](NC(=O)COC(=O)c2ccc(OC)c(OC)c2OC)C(C)C)cc1
InChIInChI=1S/C24H31NO6/c1-7-16-8-10-17(11-9-16)21(15(2)3)25-20(26)14-31-24(27)18-12-13-19(28-4)23(30-6)22(18)29-5/h8-13,15,21H,7,14H2,1-6H3,(H,25,26)/t21-/m1/s1
InChIKeyCLFYGEWRQLTVDG-OAQYLSRUSA-N
MW429.51 g/mol
LogP3.95
Rot. Bonds10

About [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate

[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 9197950) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID9197950
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCCc1ccc([C@H](NC(=O)COC(=O)c2ccc(OC)c(OC)c2OC)C(C)C)cc1
InChIInChI=1S/C24H31NO6/c1-7-16-8-10-17(11-9-16)21(15(2)3)25-20(26)14-31-24(27)18-12-13-19(28-4)23(30-6)22(18)29-5/h8-13,15,21H,7,14H2,1-6H3,(H,25,26)/t21-/m1/s1
InChIKeyCLFYGEWRQLTVDG-OAQYLSRUSA-N
XLogP3.95
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 18201102
N-[1-(4-ethylphenyl)-2-methylpropyl]-2,3-dimethoxybenzamide
CID 134013870
[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845558
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8610685
N-[1-(4-ethylphenyl)-2-methylpropyl]-2-(2-hydroxyphenoxy)acetamide
CID 78810754
[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019783
[2-(tert-butylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758376
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2,3,4-trimethoxybenzoate
CID 7758365
[2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2335043
N-[1-(4-ethylphenyl)-2-methylpropyl]-2-(2-fluorophenoxy)acetamide
CID 18268544
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197908
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596447

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 9197950) is [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate is CCc1ccc([C@H](NC(=O)COC(=O)c2ccc(OC)c(OC)c2OC)C(C)C)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is CLFYGEWRQLTVDG-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31NO6/c1-7-16-8-10-17(11-9-16)21(15(2)3)25-20(26)14-31-24(27)18-12-13-19(28-4)23(30-6)22(18)29-5/h8-13,15,21H,7,14H2,1-6H3,(H,25,26)/t21-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 429.51 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 9197950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).