ethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate

C15H23N3O3 — CID 82776751

IUPACethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate
SMILESCCCNC(=O)C(C)Nc1cc(C(=O)OCC)ccc1N
InChIInChI=1S/C15H23N3O3/c1-4-8-17-14(19)10(3)18-13-9-11(6-7-12(13)16)15(20)21-5-2/h6-7,9-10,18H,4-5,8,16H2,1-3H3,(H,17,19)
InChIKeyPAQASYOWHQHGPQ-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.77
Rot. Bonds7

About ethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate

ethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate (PubChem CID 82776751) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is ethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate
PubChem CID82776751
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nameethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate
SMILESCCCNC(=O)C(C)Nc1cc(C(=O)OCC)ccc1N
InChIInChI=1S/C15H23N3O3/c1-4-8-17-14(19)10(3)18-13-9-11(6-7-12(13)16)15(20)21-5-2/h6-7,9-10,18H,4-5,8,16H2,1-3H3,(H,17,19)
InChIKeyPAQASYOWHQHGPQ-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 4-amino-3-[[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

ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate
CID 82796257
ethyl 5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate
CID 61479176
ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate
CID 61466557
ethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate
CID 82785251
4-amino-3-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzamide
CID 63356519
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 4-amino-3-(4-methoxybutan-2-ylamino)benzoate
CID 82796647
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
4-amino-3-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N,N-dimethylbenzamide
CID 63360672
3-amino-N-methyl-4-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide
CID 82988580
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate
CID 61322206
ethyl 4-amino-3-(2-methoxypropylamino)benzoate
CID 102700277

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate (CID 82776751) is ethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate is CCCNC(=O)C(C)Nc1cc(C(=O)OCC)ccc1N.
What is the InChIKey of ethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate?
The InChIKey is PAQASYOWHQHGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-4-8-17-14(19)10(3)18-13-9-11(6-7-12(13)16)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 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate?
ethyl 4-amino-3-[[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 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate is sourced from PubChem (CID 82776751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).