ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride

C14H21ClN2O3 — CID 119692734

IUPACethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(NC(=O)CCCNC)c1.Cl
InChIInChI=1S/C14H20N2O3.ClH/c1-3-19-14(18)11-6-4-7-12(10-11)16-13(17)8-5-9-15-2;/h4,6-7,10,15H,3,5,8-9H2,1-2H3,(H,16,17);1H
InChIKeyJMKZADJMZSXOSK-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.22
Rot. Bonds7

About ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride

ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride (PubChem CID 119692734) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride
PubChem CID119692734
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Nameethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(NC(=O)CCCNC)c1.Cl
InChIInChI=1S/C14H20N2O3.ClH/c1-3-19-14(18)11-6-4-7-12(10-11)16-13(17)8-5-9-15-2;/h4,6-7,10,15H,3,5,8-9H2,1-2H3,(H,16,17);1H
InChIKeyJMKZADJMZSXOSK-UHFFFAOYSA-N
XLogP2.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride
CID 119272979
ethyl 3-(4-hydroxybutanoylamino)benzoate
CID 79192155
ethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate
CID 61260963
N-methyl-3-[4-(methylamino)butanoylamino]benzamide
CID 61259505
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride
CID 119814718
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
butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate
CID 19173477
ethyl 3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoate
CID 38005419

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride?
The IUPAC name of ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride (CID 119692734) is ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride.
What is the SMILES notation for ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride?
The canonical SMILES for ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride is CCOC(=O)c1cccc(NC(=O)CCCNC)c1.Cl.
What is the InChIKey of ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride?
The InChIKey is JMKZADJMZSXOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3.ClH/c1-3-19-14(18)11-6-4-7-12(10-11)16-13(17)8-5-9-15-2;/h4,6-7,10,15H,3,5,8-9H2,1-2H3,(H,16,17);1H.
What are the key properties of ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride?
ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride has a molecular weight of 300.79 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride is sourced from PubChem (CID 119692734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).