[4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate

C14H20N2O5 — CID 63890602

IUPAC[4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate
SMILESCNC(=O)CCCOC(=O)c1cc(OC)c(OC)cc1N
InChIInChI=1S/C14H20N2O5/c1-16-13(17)5-4-6-21-14(18)9-7-11(19-2)12(20-3)8-10(9)15/h7-8H,4-6,15H2,1-3H3,(H,16,17)
InChIKeyYKXSSKAYJKODRV-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.97
Rot. Bonds7

About [4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate

[4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate (PubChem CID 63890602) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is [4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate
PubChem CID63890602
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name[4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate
SMILESCNC(=O)CCCOC(=O)c1cc(OC)c(OC)cc1N
InChIInChI=1S/C14H20N2O5/c1-16-13(17)5-4-6-21-14(18)9-7-11(19-2)12(20-3)8-10(9)15/h7-8H,4-6,15H2,1-3H3,(H,16,17)
InChIKeyYKXSSKAYJKODRV-UHFFFAOYSA-N
XLogP0.97
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate?
The IUPAC name of [4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate (CID 63890602) is [4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate.
What is the SMILES notation for [4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate?
The canonical SMILES for [4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate is CNC(=O)CCCOC(=O)c1cc(OC)c(OC)cc1N.
What is the InChIKey of [4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate?
The InChIKey is YKXSSKAYJKODRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-16-13(17)5-4-6-21-14(18)9-7-11(19-2)12(20-3)8-10(9)15/h7-8H,4-6,15H2,1-3H3,(H,16,17).
What are the key properties of [4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate?
[4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate has a molecular weight of 296.32 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate is sourced from PubChem (CID 63890602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).