methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate

C13H18FN3O3 — CID 106917729

IUPACmethyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate
SMILESCNC(=O)CCN(C)c1cc(C(=O)OC)c(N)cc1F
InChIInChI=1S/C13H18FN3O3/c1-16-12(18)4-5-17(2)11-6-8(13(19)20-3)10(15)7-9(11)14/h6-7H,4-5,15H2,1-3H3,(H,16,18)
InChIKeyYXQVHDITMBXABL-UHFFFAOYSA-N
MW283.30 g/mol
LogP0.77
Rot. Bonds5

About methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate

methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate (PubChem CID 106917729) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate
PubChem CID106917729
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Namemethyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate
SMILESCNC(=O)CCN(C)c1cc(C(=O)OC)c(N)cc1F
InChIInChI=1S/C13H18FN3O3/c1-16-12(18)4-5-17(2)11-6-8(13(19)20-3)10(15)7-9(11)14/h6-7H,4-5,15H2,1-3H3,(H,16,18)
InChIKeyYXQVHDITMBXABL-UHFFFAOYSA-N
XLogP0.77
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.77
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

methyl 2-amino-4-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]benzoate
CID 81062018
methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate
CID 79488975
3-(2-amino-4-fluoro-N-methyl-5-propan-2-yloxyanilino)-N-methylpropanamide
CID 106914131
methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate
CID 102995958
methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate
CID 82961193
methyl 3-amino-2-[methyl-[3-(methylamino)-3-oxopropyl]amino]pyridine-4-carboxylate
CID 106917726
methyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate
CID 102635847
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
3-amino-4-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzamide
CID 106914247
3-[4-(aminomethyl)-2,6-difluoro-N-methylanilino]-N-methylpropanamide
CID 106914423
methyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 62626101
2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid
CID 65488128

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate (CID 106917729) is methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate is CNC(=O)CCN(C)c1cc(C(=O)OC)c(N)cc1F.
What is the InChIKey of methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate?
The InChIKey is YXQVHDITMBXABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-16-12(18)4-5-17(2)11-6-8(13(19)20-3)10(15)7-9(11)14/h6-7H,4-5,15H2,1-3H3,(H,16,18).
What are the key properties of methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate?
methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate has a molecular weight of 283.30 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 106917729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).