ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride

C13H19ClN2O3 — CID 119272979

IUPACethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(NC(=O)CCCN)c1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-2-18-13(17)10-5-3-6-11(9-10)15-12(16)7-4-8-14;/h3,5-6,9H,2,4,7-8,14H2,1H3,(H,15,16);1H
InChIKeyGGUZDTXLAVILBZ-UHFFFAOYSA-N
MW286.76 g/mol
LogP1.96
Rot. Bonds6

About ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride

ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride (PubChem CID 119272979) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride
PubChem CID119272979
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Nameethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(NC(=O)CCCN)c1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-2-18-13(17)10-5-3-6-11(9-10)15-12(16)7-4-8-14;/h3,5-6,9H,2,4,7-8,14H2,1H3,(H,15,16);1H
InChIKeyGGUZDTXLAVILBZ-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 3-(3-oxobutanoylamino)benzoate
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ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[[2-(dimethylamino)acetyl]amino]benzoate;hydrochloride
CID 70000675
ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate
CID 9228364
ethyl 3-(3-cyclopentylpropanoylamino)benzoate
CID 837279
ethyl 3-[3-(2-methoxyphenyl)propanoylamino]benzoate
CID 9228232
methyl 3-(decanoylamino)benzoate
CID 142485980
4-amino-N-[2-(3-ethylanilino)-2-oxoethyl]butanamide;hydrochloride
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CID 61260799

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride?
The IUPAC name of ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride (CID 119272979) is ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride.
What is the SMILES notation for ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride?
The canonical SMILES for ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride is CCOC(=O)c1cccc(NC(=O)CCCN)c1.Cl.
What is the InChIKey of ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride?
The InChIKey is GGUZDTXLAVILBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.ClH/c1-2-18-13(17)10-5-3-6-11(9-10)15-12(16)7-4-8-14;/h3,5-6,9H,2,4,7-8,14H2,1H3,(H,15,16);1H.
What are the key properties of ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride?
ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride is sourced from PubChem (CID 119272979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).