ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride

C13H19ClN2O3 — CID 119944593

IUPACethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride
SMILESCCOC(=O)CCCNC(=O)c1ccccc1N.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-2-18-12(16)8-5-9-15-13(17)10-6-3-4-7-11(10)14;/h3-4,6-7H,2,5,8-9,14H2,1H3,(H,15,17);1H
InChIKeyFQEBZTGNWSFFFN-UHFFFAOYSA-N
MW286.76 g/mol
LogP1.76
Rot. Bonds6

About ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride

ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride (PubChem CID 119944593) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride
PubChem CID119944593
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Nameethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride
SMILESCCOC(=O)CCCNC(=O)c1ccccc1N.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-2-18-12(16)8-5-9-15-13(17)10-6-3-4-7-11(10)14;/h3-4,6-7H,2,5,8-9,14H2,1H3,(H,15,17);1H
InChIKeyFQEBZTGNWSFFFN-UHFFFAOYSA-N
XLogP1.76
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride 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-[(2-methoxybenzoyl)amino]butanoate
CID 60637531
ethyl 4-[(2-amino-5-methylbenzoyl)amino]butanoate
CID 64576957
ethyl 4-[(3-aminopyridine-2-carbonyl)amino]butanoate
CID 104742417
ethyl 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanoate
CID 60718055
2-amino-N-dodecylbenzamide
CID 54099396
ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate
CID 80979995
2-amino-N-(3-methylsulfanylpropyl)benzamide;hydrochloride
CID 119944236
ethyl 3-[(2-ethylbenzoyl)amino]propanoate
CID 70914012
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
2-amino-N-[3-oxo-3-(propylamino)propyl]benzamide;hydrochloride
CID 119944917
ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 60637290
butyl 4-[(2-hydroxybenzoyl)amino]butanoate
CID 141205227

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride?
The IUPAC name of ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride (CID 119944593) is ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride.
What is the SMILES notation for ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride?
The canonical SMILES for ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride is CCOC(=O)CCCNC(=O)c1ccccc1N.Cl.
What is the InChIKey of ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride?
The InChIKey is FQEBZTGNWSFFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.ClH/c1-2-18-12(16)8-5-9-15-13(17)10-6-3-4-7-11(10)14;/h3-4,6-7H,2,5,8-9,14H2,1H3,(H,15,17);1H.
What are the key properties of ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride?
ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride is sourced from PubChem (CID 119944593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).