[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate

C18H18ClNO3 — CID 2504142

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate
SMILESO=C(COC(=O)c1cccc(Cl)c1)NCCCc1ccccc1
InChIInChI=1S/C18H18ClNO3/c19-16-10-4-9-15(12-16)18(22)23-13-17(21)20-11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12H,5,8,11,13H2,(H,20,21)
InChIKeyZBAZMUHLVNSKEA-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.25
Rot. Bonds7

About [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate

[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate (PubChem CID 2504142) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate
PubChem CID2504142
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate
SMILESO=C(COC(=O)c1cccc(Cl)c1)NCCCc1ccccc1
InChIInChI=1S/C18H18ClNO3/c19-16-10-4-9-15(12-16)18(22)23-13-17(21)20-11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12H,5,8,11,13H2,(H,20,21)
InChIKeyZBAZMUHLVNSKEA-UHFFFAOYSA-N
XLogP3.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate
CID 46859622
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate
CID 33408284
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate
CID 2714989
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851740
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-phenoxybenzoate
CID 7700481
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499701
[2-oxo-2-(2-phenylethylamino)ethyl] 3-(methoxymethyl)benzoate
CID 9064756
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623650
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate
CID 2624058
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836975
[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate
CID 2503816

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate (CID 2504142) is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate is O=C(COC(=O)c1cccc(Cl)c1)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate?
The InChIKey is ZBAZMUHLVNSKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-16-10-4-9-15(12-16)18(22)23-13-17(21)20-11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12H,5,8,11,13H2,(H,20,21).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate has a molecular weight of 331.80 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate is sourced from PubChem (CID 2504142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).