[2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate

C15H22N2O3 — CID 80701327

IUPAC[2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
SMILESCCN(CC)C(=O)COC(=O)CCc1cccc(N)c1
InChIInChI=1S/C15H22N2O3/c1-3-17(4-2)14(18)11-20-15(19)9-8-12-6-5-7-13(16)10-12/h5-7,10H,3-4,8-9,11,16H2,1-2H3
InChIKeyNAIDYIHYYYIXHR-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.61
Rot. Bonds7

About [2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate

[2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate (PubChem CID 80701327) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
PubChem CID80701327
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name[2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
SMILESCCN(CC)C(=O)COC(=O)CCc1cccc(N)c1
InChIInChI=1S/C15H22N2O3/c1-3-17(4-2)14(18)11-20-15(19)9-8-12-6-5-7-13(16)10-12/h5-7,10H,3-4,8-9,11,16H2,1-2H3
InChIKeyNAIDYIHYYYIXHR-UHFFFAOYSA-N
XLogP1.61
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3-aminophenyl)pentanoate
CID 11775691
2-[3-(3-aminophenyl)propanoyloxy]acetic acid
CID 80701511
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
3-(3-aminophenyl)-N-benzyl-N-ethylpropanamide
CID 28713346
3-(3-aminophenyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)propanamide
CID 79385637
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80695577
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
CID 80701078
pentan-3-yl 3-(3-aminophenyl)propanoate
CID 80701081
3-(3-aminophenyl)-N-ethyl-N-propan-2-ylpropanamide
CID 43309224
[2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80695575
[2-(dimethylamino)-2-oxoethyl] 2-(3-aminophenyl)acetate
CID 62499868

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate (CID 80701327) is [2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate is CCN(CC)C(=O)COC(=O)CCc1cccc(N)c1.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate?
The InChIKey is NAIDYIHYYYIXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-17(4-2)14(18)11-20-15(19)9-8-12-6-5-7-13(16)10-12/h5-7,10H,3-4,8-9,11,16H2,1-2H3.
What are the key properties of [2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate?
[2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate has a molecular weight of 278.35 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate is sourced from PubChem (CID 80701327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).