[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate

C20H22ClNO5 — CID 2499701

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCCCc2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C20H22ClNO5/c1-25-17-12-15(11-16(21)19(17)26-2)20(24)27-13-18(23)22-10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3,(H,22,23)
InChIKeyZKBVUMWVSNDJPT-UHFFFAOYSA-N
MW391.85 g/mol
LogP3.26
Rot. Bonds9

About [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate

[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 2499701) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID2499701
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCCCc2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C20H22ClNO5/c1-25-17-12-15(11-16(21)19(17)26-2)20(24)27-13-18(23)22-10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3,(H,22,23)
InChIKeyZKBVUMWVSNDJPT-UHFFFAOYSA-N
XLogP3.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 17497937
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate
CID 46859622
[2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 8952490
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 8565935
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate
CID 2504142
phenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate
CID 5034829
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate
CID 33408284
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2665383
[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 55366060
[2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572054
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253702
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681395

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate (CID 2499701) is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)NCCCc2ccccc2)cc(Cl)c1OC.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is ZKBVUMWVSNDJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-25-17-12-15(11-16(21)19(17)26-2)20(24)27-13-18(23)22-10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3,(H,22,23).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 391.85 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 2499701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).