N-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride

C12H17ClFN3O2 — CID 119299548

IUPACN-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride
SMILESCl.NCCC(=O)NCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H16FN3O2.ClH/c13-10-3-1-9(2-4-10)12(18)16-8-7-15-11(17)5-6-14;/h1-4H,5-8,14H2,(H,15,17)(H,16,18);1H
InChIKeyFZYTYGHCKVEWTJ-UHFFFAOYSA-N
MW289.74 g/mol
LogP0.44
Rot. Bonds6

About N-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride

N-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride (PubChem CID 119299548) has the molecular formula C12H17ClFN3O2 and a molecular weight of 289.74 g/mol. Its IUPAC name is N-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride
PubChem CID119299548
Molecular FormulaC12H17ClFN3O2
Molecular Weight289.74 g/mol
Exact Mass289.10
IUPAC NameN-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride
SMILESCl.NCCC(=O)NCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H16FN3O2.ClH/c13-10-3-1-9(2-4-10)12(18)16-8-7-15-11(17)5-6-14;/h1-4H,5-8,14H2,(H,15,17)(H,16,18);1H
InChIKeyFZYTYGHCKVEWTJ-UHFFFAOYSA-N
XLogP0.44
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-aminobutanoylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119299566
4-fluoro-N-(2-fluoroethyl)benzamide
CID 130478179
3-amino-N-[2-(4-fluorophenoxy)ethyl]propanamide;hydrochloride
CID 119287036
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
N-[2-[3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoylamino]ethyl]-4-fluorobenzamide
CID 94646293
N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide
CID 54880623
N-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-fluorobenzamide;hydrochloride
CID 119742010
1-N,4-N-bis(2-aminoethyl)benzene-1,4-dicarboxamide
CID 58098446
N-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]-4-fluorobenzamide
CID 119299559
N-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide
CID 119548004
4-chloro-N-[4-[2-(4-fluorophenyl)ethylamino]-4-oxobutyl]benzamide
CID 27256594
N-(2-aminooxyethyl)-4-fluorobenzamide
CID 39239976

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride?
The IUPAC name of N-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride (CID 119299548) is N-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride is Cl.NCCC(=O)NCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride?
The InChIKey is FZYTYGHCKVEWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2.ClH/c13-10-3-1-9(2-4-10)12(18)16-8-7-15-11(17)5-6-14;/h1-4H,5-8,14H2,(H,15,17)(H,16,18);1H.
What are the key properties of N-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride?
N-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride has a molecular weight of 289.74 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride is sourced from PubChem (CID 119299548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).