[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate

C18H18ClNO4 — CID 9290573

IUPAC[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO4/c1-13-3-2-4-14(11-13)18(22)24-12-17(21)20-9-10-23-16-7-5-15(19)6-8-16/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyNDRWAEJGRMEHOL-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.00
Rot. Bonds7

About [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate

[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate (PubChem CID 9290573) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate
PubChem CID9290573
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO4/c1-13-3-2-4-14(11-13)18(22)24-12-17(21)20-9-10-23-16-7-5-15(19)6-8-16/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyNDRWAEJGRMEHOL-UHFFFAOYSA-N
XLogP3.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.00
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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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-3-methylbenzamide
CID 2302635
methyl 3-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethoxy]benzoate
CID 8806513
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845463
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate
CID 9386992
N-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide
CID 18209020
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 40751132
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate
CID 18193603
N'-[2-(4-chlorophenoxy)acetyl]-3-methylbenzohydrazide
CID 732324
2-(4-chlorophenoxy)-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide
CID 9194409
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563169
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 29405222
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate (CID 9290573) is [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)NCCOc2ccc(Cl)cc2)c1.
What is the InChIKey of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate?
The InChIKey is NDRWAEJGRMEHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-13-3-2-4-14(11-13)18(22)24-12-17(21)20-9-10-23-16-7-5-15(19)6-8-16/h2-8,11H,9-10,12H2,1H3,(H,20,21).
What are the key properties of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate?
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate has a molecular weight of 347.80 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 9290573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).