[1-(benzylamino)-1-oxopentan-2-yl] 4-chlorobenzoate

C19H20ClNO3 — CID 134947499

IUPAC[1-(benzylamino)-1-oxopentan-2-yl] 4-chlorobenzoate
SMILESCCCC(OC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H20ClNO3/c1-2-6-17(18(22)21-13-14-7-4-3-5-8-14)24-19(23)15-9-11-16(20)12-10-15/h3-5,7-12,17H,2,6,13H2,1H3,(H,21,22)
InChIKeyBYFIHXRBZBWUEP-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.98
Rot. Bonds7

About [1-(benzylamino)-1-oxopentan-2-yl] 4-chlorobenzoate

[1-(benzylamino)-1-oxopentan-2-yl] 4-chlorobenzoate (PubChem CID 134947499) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopentan-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopentan-2-yl] 4-chlorobenzoate
PubChem CID134947499
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name[1-(benzylamino)-1-oxopentan-2-yl] 4-chlorobenzoate
SMILESCCCC(OC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H20ClNO3/c1-2-6-17(18(22)21-13-14-7-4-3-5-8-14)24-19(23)15-9-11-16(20)12-10-15/h3-5,7-12,17H,2,6,13H2,1H3,(H,21,22)
InChIKeyBYFIHXRBZBWUEP-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopentan-2-yl] 4-chlorobenzoate?
The IUPAC name of [1-(benzylamino)-1-oxopentan-2-yl] 4-chlorobenzoate (CID 134947499) is [1-(benzylamino)-1-oxopentan-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [1-(benzylamino)-1-oxopentan-2-yl] 4-chlorobenzoate?
The canonical SMILES for [1-(benzylamino)-1-oxopentan-2-yl] 4-chlorobenzoate is CCCC(OC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylamino)-1-oxopentan-2-yl] 4-chlorobenzoate?
The InChIKey is BYFIHXRBZBWUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-2-6-17(18(22)21-13-14-7-4-3-5-8-14)24-19(23)15-9-11-16(20)12-10-15/h3-5,7-12,17H,2,6,13H2,1H3,(H,21,22).
What are the key properties of [1-(benzylamino)-1-oxopentan-2-yl] 4-chlorobenzoate?
[1-(benzylamino)-1-oxopentan-2-yl] 4-chlorobenzoate has a molecular weight of 345.83 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopentan-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 134947499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).