[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate

C14H20N2O4 — CID 104784112

IUPAC[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate
SMILESCOc1cc(N)ccc1C(=O)OCCC(=O)NC(C)C
InChIInChI=1S/C14H20N2O4/c1-9(2)16-13(17)6-7-20-14(18)11-5-4-10(15)8-12(11)19-3/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,17)
InChIKeyGDRYHMOKZIZLDQ-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.35
Rot. Bonds6

About [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate

[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate (PubChem CID 104784112) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate.

Molecular Properties

Compound Name[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate
PubChem CID104784112
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate
SMILESCOc1cc(N)ccc1C(=O)OCCC(=O)NC(C)C
InChIInChI=1S/C14H20N2O4/c1-9(2)16-13(17)6-7-20-14(18)11-5-4-10(15)8-12(11)19-3/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,17)
InChIKeyGDRYHMOKZIZLDQ-UHFFFAOYSA-N
XLogP1.35
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzamide
CID 106955525
[3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate
CID 55060431
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate
CID 62626625
3-(2-acetyl-4-aminophenoxy)-N-propan-2-ylpropanamide
CID 116540898
[3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate
CID 102706150
[2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate
CID 61322545
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate
CID 62625918
2-(3-methoxypropoxy)ethyl 4-amino-2-methoxybenzoate
CID 103179269
3-(4-amino-2-methoxyphenyl)-3-oxopropanoic acid
CID 146619681
[2-oxo-2-(pentan-2-ylamino)ethyl] 5-amino-2-methoxybenzoate
CID 61489769
(2R)-2-[(4-amino-2-methoxybenzoyl)amino]propanoic acid
CID 107207808
[3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-methylbenzoate
CID 62627716

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate?
The IUPAC name of [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate (CID 104784112) is [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate.
What is the SMILES notation for [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate?
The canonical SMILES for [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate is COc1cc(N)ccc1C(=O)OCCC(=O)NC(C)C.
What is the InChIKey of [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate?
The InChIKey is GDRYHMOKZIZLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(2)16-13(17)6-7-20-14(18)11-5-4-10(15)8-12(11)19-3/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,17).
What are the key properties of [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate?
[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate has a molecular weight of 280.32 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate is sourced from PubChem (CID 104784112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).