[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate

C22H27NO3 — CID 7671273

IUPAC[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC[C@@H](NC(=O)COC(=O)c1ccc(C(C)C)cc1)c1ccc(C)cc1
InChIInChI=1S/C22H27NO3/c1-5-20(18-8-6-16(4)7-9-18)23-21(24)14-26-22(25)19-12-10-17(11-13-19)15(2)3/h6-13,15,20H,5,14H2,1-4H3,(H,23,24)/t20-/m1/s1
InChIKeyKEUFEAUJDIKDHG-HXUWFJFHSA-N
MW353.46 g/mol
LogP4.54
Rot. Bonds7

About [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate

[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate (PubChem CID 7671273) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
PubChem CID7671273
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC[C@@H](NC(=O)COC(=O)c1ccc(C(C)C)cc1)c1ccc(C)cc1
InChIInChI=1S/C22H27NO3/c1-5-20(18-8-6-16(4)7-9-18)23-21(24)14-26-22(25)19-12-10-17(11-13-19)15(2)3/h6-13,15,20H,5,14H2,1-4H3,(H,23,24)/t20-/m1/s1
InChIKeyKEUFEAUJDIKDHG-HXUWFJFHSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7781004
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985503
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723994
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7697847
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 9271718
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204101
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662833
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715119
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021536
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013124
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7764877
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate (CID 7671273) is [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate is CC[C@@H](NC(=O)COC(=O)c1ccc(C(C)C)cc1)c1ccc(C)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The InChIKey is KEUFEAUJDIKDHG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27NO3/c1-5-20(18-8-6-16(4)7-9-18)23-21(24)14-26-22(25)19-12-10-17(11-13-19)15(2)3/h6-13,15,20H,5,14H2,1-4H3,(H,23,24)/t20-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate?
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate has a molecular weight of 353.46 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 7671273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).