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

C13H15ClN4O3 — CID 106407271

IUPACethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1NCc1noc(C)n1
InChIInChI=1S/C13H15ClN4O3/c1-3-20-13(19)9-4-8(15)5-10(14)12(9)16-6-11-17-7(2)21-18-11/h4-5,16H,3,6,15H2,1-2H3
InChIKeyOEHDXDPBNNZMRS-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.40
Rot. Bonds5

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

ethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate (PubChem CID 106407271) has the molecular formula C13H15ClN4O3 and a molecular weight of 310.74 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate
PubChem CID106407271
Molecular FormulaC13H15ClN4O3
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Nameethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1NCc1noc(C)n1
InChIInChI=1S/C13H15ClN4O3/c1-3-20-13(19)9-4-8(15)5-10(14)12(9)16-6-11-17-7(2)21-18-11/h4-5,16H,3,6,15H2,1-2H3
InChIKeyOEHDXDPBNNZMRS-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2,6-dichloro-1-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,4-diamine
CID 114182998
methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate
CID 106422565
ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate
CID 107193783
ethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate
CID 106407262
ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate
CID 107196669
2,6-dichloro-4-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 113369511
ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate
CID 107196441
ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate
CID 107196678
ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate
CID 107196790
5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid
CID 106407259
methyl 5-amino-3-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzoate
CID 107195585
5-chloro-6-fluoro-1-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1,2,4-triamine
CID 106393058

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate (CID 106407271) is ethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate is CCOC(=O)c1cc(N)cc(Cl)c1NCc1noc(C)n1.
What is the InChIKey of ethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate?
The InChIKey is OEHDXDPBNNZMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3/c1-3-20-13(19)9-4-8(15)5-10(14)12(9)16-6-11-17-7(2)21-18-11/h4-5,16H,3,6,15H2,1-2H3.
What are the key properties of ethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate?
ethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate has a molecular weight of 310.74 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate is sourced from PubChem (CID 106407271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).