[3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate

C12H16N2O4 — CID 55060431

IUPAC[3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate
SMILESCNC(=O)CCOC(=O)c1cc(N)ccc1OC
InChIInChI=1S/C12H16N2O4/c1-14-11(15)5-6-18-12(16)9-7-8(13)3-4-10(9)17-2/h3-4,7H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyGILBVCKQFDDNEO-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.57
Rot. Bonds5

About [3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate

[3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate (PubChem CID 55060431) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is [3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate.

Molecular Properties

Compound Name[3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate
PubChem CID55060431
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name[3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate
SMILESCNC(=O)CCOC(=O)c1cc(N)ccc1OC
InChIInChI=1S/C12H16N2O4/c1-14-11(15)5-6-18-12(16)9-7-8(13)3-4-10(9)17-2/h3-4,7H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyGILBVCKQFDDNEO-UHFFFAOYSA-N
XLogP0.57
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.57
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

[3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate
CID 62326124
ethyl 5-amino-2-methoxybenzoate
CID 22180184
(2-methoxy-2-oxoethyl) 5-amino-2-methoxybenzoate
CID 61323469
nonyl 5-amino-2-methoxybenzoate
CID 63450276
2-[(2-methylpropan-2-yl)oxy]ethyl 5-amino-2-methoxybenzoate
CID 112588565
[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate
CID 104784112
[4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate
CID 63890602
[2-oxo-2-(propylamino)ethyl] 5-amino-2-methoxybenzoate
CID 61321954
[2-oxo-2-(pentan-2-ylamino)ethyl] 5-amino-2-methoxybenzoate
CID 61489769
[2-(cyclopropylmethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321763
[2-(cyclopropylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321191
[2-(cyclopentylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321950

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate?
The IUPAC name of [3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate (CID 55060431) is [3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate.
What is the SMILES notation for [3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate?
The canonical SMILES for [3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate is CNC(=O)CCOC(=O)c1cc(N)ccc1OC.
What is the InChIKey of [3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate?
The InChIKey is GILBVCKQFDDNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14-11(15)5-6-18-12(16)9-7-8(13)3-4-10(9)17-2/h3-4,7H,5-6,13H2,1-2H3,(H,14,15).
What are the key properties of [3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate?
[3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate has a molecular weight of 252.27 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate is sourced from PubChem (CID 55060431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).