[2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate

C13H18N2O4 — CID 60625420

IUPAC[2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate
SMILESCOCCCNC(=O)COC(=O)c1ccc(N)cc1
InChIInChI=1S/C13H18N2O4/c1-18-8-2-7-15-12(16)9-19-13(17)10-3-5-11(14)6-4-10/h3-6H,2,7-9,14H2,1H3,(H,15,16)
InChIKeyCRZGIFNZNQNYSJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.58
Rot. Bonds7

About [2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate

[2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate (PubChem CID 60625420) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is [2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate.

Molecular Properties

Compound Name[2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate
PubChem CID60625420
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name[2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate
SMILESCOCCCNC(=O)COC(=O)c1ccc(N)cc1
InChIInChI=1S/C13H18N2O4/c1-18-8-2-7-15-12(16)9-19-13(17)10-3-5-11(14)6-4-10/h3-6H,2,7-9,14H2,1H3,(H,15,16)
InChIKeyCRZGIFNZNQNYSJ-UHFFFAOYSA-N
XLogP0.58
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.58
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-(2-methoxyethylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2505375
2-(3-methoxypropylamino)ethyl 4-aminobenzoate;hydrochloride
CID 53423189
[2-(2-methoxyethylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631759
[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate
CID 61486880
[2-(2-methoxyethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2520547
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752892
[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61487142
[2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 8001319
[2-(2-methoxyethylamino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2603418
[2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63662025
[2-(2-methoxyethylamino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 61485706
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-acetamidobenzoate
CID 9016157

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate?
The IUPAC name of [2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate (CID 60625420) is [2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate.
What is the SMILES notation for [2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate?
The canonical SMILES for [2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate is COCCCNC(=O)COC(=O)c1ccc(N)cc1.
What is the InChIKey of [2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate?
The InChIKey is CRZGIFNZNQNYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-18-8-2-7-15-12(16)9-19-13(17)10-3-5-11(14)6-4-10/h3-6H,2,7-9,14H2,1H3,(H,15,16).
What are the key properties of [2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate?
[2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate has a molecular weight of 266.30 g/mol, XLogP of 0.58, 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] 4-aminobenzoate is sourced from PubChem (CID 60625420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).