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

C22H25NO4 — CID 9019783

IUPAC[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-formylbenzoate
SMILESCCc1ccc([C@H](NC(=O)COC(=O)c2ccc(C=O)cc2)C(C)C)cc1
InChIInChI=1S/C22H25NO4/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/h5-13,15,21H,4,14H2,1-3H3,(H,23,25)/t21-/m1/s1
InChIKeySNGJWFWBUYILLZ-OAQYLSRUSA-N
MW367.45 g/mol
LogP3.73
Rot. Bonds8

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

[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-formylbenzoate (PubChem CID 9019783) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-formylbenzoate
PubChem CID9019783
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-formylbenzoate
SMILESCCc1ccc([C@H](NC(=O)COC(=O)c2ccc(C=O)cc2)C(C)C)cc1
InChIInChI=1S/C22H25NO4/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/h5-13,15,21H,4,14H2,1-3H3,(H,23,25)/t21-/m1/s1
InChIKeySNGJWFWBUYILLZ-OAQYLSRUSA-N
XLogP3.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845558
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 7670116
[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
N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide
CID 8641009
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 4-formylbenzoate
CID 8867330
[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
methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate
CID 7669974

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-formylbenzoate (CID 9019783) is [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-formylbenzoate is CCc1ccc([C@H](NC(=O)COC(=O)c2ccc(C=O)cc2)C(C)C)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-formylbenzoate?
The InChIKey is SNGJWFWBUYILLZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25NO4/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/h5-13,15,21H,4,14H2,1-3H3,(H,23,25)/t21-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-formylbenzoate?
[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-formylbenzoate has a molecular weight of 367.45 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 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-formylbenzoate is sourced from PubChem (CID 9019783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).