[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate

C21H24ClNO5 — CID 2600417

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCC(C)C)ccc1OCc1ccccc1Cl
InChIInChI=1S/C21H24ClNO5/c1-14(2)11-23-20(24)13-28-21(25)15-8-9-18(19(10-15)26-3)27-12-16-6-4-5-7-17(16)22/h4-10,14H,11-13H2,1-3H3,(H,23,24)
InChIKeyUSFIHXOXKQXYDB-UHFFFAOYSA-N
MW405.88 g/mol
LogP3.86
Rot. Bonds9

About [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate

[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate (PubChem CID 2600417) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
PubChem CID2600417
Molecular FormulaC21H24ClNO5
Molecular Weight405.88 g/mol
Exact Mass405.13
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCC(C)C)ccc1OCc1ccccc1Cl
InChIInChI=1S/C21H24ClNO5/c1-14(2)11-23-20(24)13-28-21(25)15-8-9-18(19(10-15)26-3)27-12-16-6-4-5-7-17(16)22/h4-10,14H,11-13H2,1-3H3,(H,23,24)
InChIKeyUSFIHXOXKQXYDB-UHFFFAOYSA-N
XLogP3.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 42984687
[2-(2-methylanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 42964823
[2-(4-acetylanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 2119534
phenacyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 2454304
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 2600506
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875890
3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 24530110
4-[(2-chlorophenyl)methoxy]-3-methoxy-N,N-dimethylbenzamide
CID 7780134
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(2,4-dichlorophenyl)methoxy]benzoate
CID 2594087
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711741
[2-oxo-2-(propan-2-ylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 55306280

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate (CID 2600417) is [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)NCC(C)C)ccc1OCc1ccccc1Cl.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
The InChIKey is USFIHXOXKQXYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO5/c1-14(2)11-23-20(24)13-28-21(25)15-8-9-18(19(10-15)26-3)27-12-16-6-4-5-7-17(16)22/h4-10,14H,11-13H2,1-3H3,(H,23,24).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate has a molecular weight of 405.88 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 2600417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).