[2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate

C13H17ClN2O4 — CID 63662025

IUPAC[2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
SMILESCOCCCNC(=O)COC(=O)c1c(N)cccc1Cl
InChIInChI=1S/C13H17ClN2O4/c1-19-7-3-6-16-11(17)8-20-13(18)12-9(14)4-2-5-10(12)15/h2,4-5H,3,6-8,15H2,1H3,(H,16,17)
InChIKeyXJBCKIOBFHWFGR-UHFFFAOYSA-N
MW300.74 g/mol
LogP1.23
Rot. Bonds7

About [2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate

[2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate (PubChem CID 63662025) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is [2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate.

Molecular Properties

Compound Name[2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
PubChem CID63662025
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name[2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
SMILESCOCCCNC(=O)COC(=O)c1c(N)cccc1Cl
InChIInChI=1S/C13H17ClN2O4/c1-19-7-3-6-16-11(17)8-20-13(18)12-9(14)4-2-5-10(12)15/h2,4-5H,3,6-8,15H2,1H3,(H,16,17)
InChIKeyXJBCKIOBFHWFGR-UHFFFAOYSA-N
XLogP1.23
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63663469
[2-oxo-2-(propylamino)ethyl] 2-amino-6-chlorobenzoate
CID 63662564
[2-(ethylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63662207
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-6-chlorobenzoate
CID 104563019
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 8762863
[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate
CID 61486880
[2-(butylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414209
2-(2-amino-6-chlorophenyl)sulfinyl-N-(3-methoxypropyl)acetamide
CID 81185351
methoxymethyl 2-amino-6-chlorobenzoate
CID 65364299
[2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate
CID 60625420
2-amino-6-chloro-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 63660232
(2-anilino-2-oxoethyl) 2-amino-6-chlorobenzoate
CID 63663098

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate?
The IUPAC name of [2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate (CID 63662025) is [2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate.
What is the SMILES notation for [2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate?
The canonical SMILES for [2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate is COCCCNC(=O)COC(=O)c1c(N)cccc1Cl.
What is the InChIKey of [2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate?
The InChIKey is XJBCKIOBFHWFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-19-7-3-6-16-11(17)8-20-13(18)12-9(14)4-2-5-10(12)15/h2,4-5H,3,6-8,15H2,1H3,(H,16,17).
What are the key properties of [2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate?
[2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate has a molecular weight of 300.74 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate is sourced from PubChem (CID 63662025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).