[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate

C22H27NO4 — CID 2500439

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate
SMILESCCC(CC)NC(=O)COC(=O)c1ccccc1OCc1cccc(C)c1
InChIInChI=1S/C22H27NO4/c1-4-18(5-2)23-21(24)15-27-22(25)19-11-6-7-12-20(19)26-14-17-10-8-9-16(3)13-17/h6-13,18H,4-5,14-15H2,1-3H3,(H,23,24)
InChIKeyCYXKPWZVROULHW-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.04
Rot. Bonds9

About [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate (PubChem CID 2500439) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate
PubChem CID2500439
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate
SMILESCCC(CC)NC(=O)COC(=O)c1ccccc1OCc1cccc(C)c1
InChIInChI=1S/C22H27NO4/c1-4-18(5-2)23-21(24)15-27-22(25)19-11-6-7-12-20(19)26-14-17-10-8-9-16(3)13-17/h6-13,18H,4-5,14-15H2,1-3H3,(H,23,24)
InChIKeyCYXKPWZVROULHW-UHFFFAOYSA-N
XLogP4.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate with MolForge

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7399136
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7771212
[2-(3-methoxyanilino)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7771223
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 16593967
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 42979686
2-[(3-methylphenyl)methoxy]-N-propan-2-ylbenzamide
CID 18160109
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 16556425
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7771214
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methoxybenzoate
CID 18075722
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7771198
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 6599751
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 7853291

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate (CID 2500439) is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate is CCC(CC)NC(=O)COC(=O)c1ccccc1OCc1cccc(C)c1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The InChIKey is CYXKPWZVROULHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-4-18(5-2)23-21(24)15-27-22(25)19-11-6-7-12-20(19)26-14-17-10-8-9-16(3)13-17/h6-13,18H,4-5,14-15H2,1-3H3,(H,23,24).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate has a molecular weight of 369.46 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate is sourced from PubChem (CID 2500439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).