[1-oxo-1-(pentylamino)-3-phenylmethoxypropan-2-yl] benzoate

C22H27NO4 — CID 6710138

IUPAC[1-oxo-1-(pentylamino)-3-phenylmethoxypropan-2-yl] benzoate
SMILESCCCCCNC(=O)C(COCc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C22H27NO4/c1-2-3-10-15-23-21(24)20(17-26-16-18-11-6-4-7-12-18)27-22(25)19-13-8-5-9-14-19/h4-9,11-14,20H,2-3,10,15-17H2,1H3,(H,23,24)
InChIKeyYJDARKNPUDRIPL-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.74
Rot. Bonds11

About [1-oxo-1-(pentylamino)-3-phenylmethoxypropan-2-yl] benzoate

[1-oxo-1-(pentylamino)-3-phenylmethoxypropan-2-yl] benzoate (PubChem CID 6710138) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [1-oxo-1-(pentylamino)-3-phenylmethoxypropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-oxo-1-(pentylamino)-3-phenylmethoxypropan-2-yl] benzoate
PubChem CID6710138
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[1-oxo-1-(pentylamino)-3-phenylmethoxypropan-2-yl] benzoate
SMILESCCCCCNC(=O)C(COCc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C22H27NO4/c1-2-3-10-15-23-21(24)20(17-26-16-18-11-6-4-7-12-18)27-22(25)19-13-8-5-9-14-19/h4-9,11-14,20H,2-3,10,15-17H2,1H3,(H,23,24)
InChIKeyYJDARKNPUDRIPL-UHFFFAOYSA-N
XLogP3.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pentylamino)-3-phenylmethoxypropan-2-yl] benzoate?
The IUPAC name of [1-oxo-1-(pentylamino)-3-phenylmethoxypropan-2-yl] benzoate (CID 6710138) is [1-oxo-1-(pentylamino)-3-phenylmethoxypropan-2-yl] benzoate.
What is the SMILES notation for [1-oxo-1-(pentylamino)-3-phenylmethoxypropan-2-yl] benzoate?
The canonical SMILES for [1-oxo-1-(pentylamino)-3-phenylmethoxypropan-2-yl] benzoate is CCCCCNC(=O)C(COCc1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [1-oxo-1-(pentylamino)-3-phenylmethoxypropan-2-yl] benzoate?
The InChIKey is YJDARKNPUDRIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-2-3-10-15-23-21(24)20(17-26-16-18-11-6-4-7-12-18)27-22(25)19-13-8-5-9-14-19/h4-9,11-14,20H,2-3,10,15-17H2,1H3,(H,23,24).
What are the key properties of [1-oxo-1-(pentylamino)-3-phenylmethoxypropan-2-yl] benzoate?
[1-oxo-1-(pentylamino)-3-phenylmethoxypropan-2-yl] benzoate has a molecular weight of 369.46 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pentylamino)-3-phenylmethoxypropan-2-yl] benzoate is sourced from PubChem (CID 6710138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).