methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate

C13H15ClN4O3 — CID 106422565

IUPACmethyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NCCc1noc(C)n1
InChIInChI=1S/C13H15ClN4O3/c1-7-17-11(18-21-7)3-4-16-12-9(13(19)20-2)5-8(15)6-10(12)14/h5-6,16H,3-4,15H2,1-2H3
InChIKeyACJVDNKGGAPNJS-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.05
Rot. Bonds5

About methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate

methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate (PubChem CID 106422565) has the molecular formula C13H15ClN4O3 and a molecular weight of 310.74 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate
PubChem CID106422565
Molecular FormulaC13H15ClN4O3
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Namemethyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NCCc1noc(C)n1
InChIInChI=1S/C13H15ClN4O3/c1-7-17-11(18-21-7)3-4-16-12-9(13(19)20-2)5-8(15)6-10(12)14/h5-6,16H,3-4,15H2,1-2H3
InChIKeyACJVDNKGGAPNJS-UHFFFAOYSA-N
XLogP2.05
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate with MolForge

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Related Compounds

ethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate
CID 106407271
methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 107196358
methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate
CID 107195482
methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444
methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
CID 107195524
2,6-dichloro-1-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,4-diamine
CID 114182998
5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carboxylic acid
CID 106422564
5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
CID 106422577
methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate
CID 107196734
methyl 5-amino-3-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzoate
CID 107195585
methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate
CID 114101734
3-amino-5-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 106413224

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate (CID 106422565) is methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate is COC(=O)c1cc(N)cc(Cl)c1NCCc1noc(C)n1.
What is the InChIKey of methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate?
The InChIKey is ACJVDNKGGAPNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3/c1-7-17-11(18-21-7)3-4-16-12-9(13(19)20-2)5-8(15)6-10(12)14/h5-6,16H,3-4,15H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate?
methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate has a molecular weight of 310.74 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate is sourced from PubChem (CID 106422565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).