[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate

C22H27NO4 — CID 8845558

IUPAC[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCCc1ccc([C@H](NC(=O)COC(=O)c2ccc(CO)cc2)C(C)C)cc1
InChIInChI=1S/C22H27NO4/c1-4-16-5-9-18(10-6-16)21(15(2)3)23-20(25)14-27-22(26)19-11-7-17(13-24)8-12-19/h5-12,15,21,24H,4,13-14H2,1-3H3,(H,23,25)/t21-/m1/s1
InChIKeyJNTCDUAUUCDRKL-OAQYLSRUSA-N
MW369.46 g/mol
LogP3.41
Rot. Bonds8

About [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 8845558) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID8845558
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCCc1ccc([C@H](NC(=O)COC(=O)c2ccc(CO)cc2)C(C)C)cc1
InChIInChI=1S/C22H27NO4/c1-4-16-5-9-18(10-6-16)21(15(2)3)23-20(25)14-27-22(26)19-11-7-17(13-24)8-12-19/h5-12,15,21,24H,4,13-14H2,1-3H3,(H,23,25)/t21-/m1/s1
InChIKeyJNTCDUAUUCDRKL-OAQYLSRUSA-N
XLogP3.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate with MolForge

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Related Compounds

[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019783
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2640140
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2640139
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 95181161
[2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-acetylphenoxy)acetate
CID 8806377
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
[2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-phenoxyacetate
CID 9018343
[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197950
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580616
[2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 4-ethylbenzoate
CID 9230085
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 4-(hydroxymethyl)benzoate
CID 18197044
N-[1-(4-ethylphenyl)-2-methylpropyl]-2-(2-hydroxyphenoxy)acetamide
CID 78810754

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 8845558) is [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate is CCc1ccc([C@H](NC(=O)COC(=O)c2ccc(CO)cc2)C(C)C)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is JNTCDUAUUCDRKL-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27NO4/c1-4-16-5-9-18(10-6-16)21(15(2)3)23-20(25)14-27-22(26)19-11-7-17(13-24)8-12-19/h5-12,15,21,24H,4,13-14H2,1-3H3,(H,23,25)/t21-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 369.46 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 8845558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).