ethyl 5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate

C15H23N3O3 — CID 61479176

IUPACethyl 5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate
SMILESCCCNC(=O)C(C)Nc1ccc(N)cc1C(=O)OCC
InChIInChI=1S/C15H23N3O3/c1-4-8-17-14(19)10(3)18-13-7-6-11(16)9-12(13)15(20)21-5-2/h6-7,9-10,18H,4-5,8,16H2,1-3H3,(H,17,19)
InChIKeyBJGQUUNKMNJCDL-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.77
Rot. Bonds7

About ethyl 5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate

ethyl 5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate (PubChem CID 61479176) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is ethyl 5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate
PubChem CID61479176
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nameethyl 5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate
SMILESCCCNC(=O)C(C)Nc1ccc(N)cc1C(=O)OCC
InChIInChI=1S/C15H23N3O3/c1-4-8-17-14(19)10(3)18-13-7-6-11(16)9-12(13)15(20)21-5-2/h6-7,9-10,18H,4-5,8,16H2,1-3H3,(H,17,19)
InChIKeyBJGQUUNKMNJCDL-UHFFFAOYSA-N
XLogP1.77
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide
CID 61478582
ethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate
CID 61306773
ethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate
CID 82776751
ethyl 5-amino-2-(butylamino)benzoate
CID 61306499
2-[4-amino-2-(methylsulfamoyl)anilino]-N-propylpropanamide
CID 103286872
ethyl 5-amino-2-(ethylamino)benzoate
CID 61313445
5-amino-2-[[(2R)-butan-2-yl]amino]-N-propylbenzamide
CID 100639001
ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate
CID 115408428
propyl 5-amino-2-(propylamino)benzoate
CID 100638070
propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate
CID 100653770
ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate
CID 61307532
ethyl 5-amino-2-(2-methylpentan-2-ylamino)benzoate
CID 113471979

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate?
The IUPAC name of ethyl 5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate (CID 61479176) is ethyl 5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate?
The canonical SMILES for ethyl 5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate is CCCNC(=O)C(C)Nc1ccc(N)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate?
The InChIKey is BJGQUUNKMNJCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-4-8-17-14(19)10(3)18-13-7-6-11(16)9-12(13)15(20)21-5-2/h6-7,9-10,18H,4-5,8,16H2,1-3H3,(H,17,19).
What are the key properties of ethyl 5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate?
ethyl 5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate has a molecular weight of 293.37 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate is sourced from PubChem (CID 61479176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).