N-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-fluorobenzamide;hydrochloride

C13H17ClFN3O2 — CID 119742010

IUPACN-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-fluorobenzamide;hydrochloride
SMILESCl.NC1(C(=O)NCCNC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FN3O2.ClH/c14-10-3-1-9(2-4-10)11(18)16-7-8-17-12(19)13(15)5-6-13;/h1-4H,5-8,15H2,(H,16,18)(H,17,19);1H
InChIKeyJGYSOWAOSFSJFG-UHFFFAOYSA-N
MW301.75 g/mol
LogP0.58
Rot. Bonds5

About N-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-fluorobenzamide;hydrochloride

N-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-fluorobenzamide;hydrochloride (PubChem CID 119742010) has the molecular formula C13H17ClFN3O2 and a molecular weight of 301.75 g/mol. Its IUPAC name is N-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-fluorobenzamide;hydrochloride
PubChem CID119742010
Molecular FormulaC13H17ClFN3O2
Molecular Weight301.75 g/mol
Exact Mass301.10
IUPAC NameN-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-fluorobenzamide;hydrochloride
SMILESCl.NC1(C(=O)NCCNC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FN3O2.ClH/c14-10-3-1-9(2-4-10)11(18)16-7-8-17-12(19)13(15)5-6-13;/h1-4H,5-8,15H2,(H,16,18)(H,17,19);1H
InChIKeyJGYSOWAOSFSJFG-UHFFFAOYSA-N
XLogP0.58
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 50.58
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-[(1-aminocyclopentanecarbonyl)amino]ethyl]-4-fluorobenzamide;hydrochloride
CID 119299556
N-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-methylbenzamide;hydrochloride
CID 119742072
N-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]benzamide;hydrochloride
CID 119278245
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
N-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119299548
4-fluoro-N-(2-fluoroethyl)benzamide
CID 130478179
N-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]-4-fluorobenzamide
CID 119299559
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484978
N-[2-(4-aminobutanoylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119299566
N-(2-aminooxyethyl)-4-fluorobenzamide
CID 39239976
1-amino-N-[2-(2,5-difluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 115189941
4-[(1-aminocyclopropanecarbonyl)amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride
CID 119827819

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-fluorobenzamide;hydrochloride?
The IUPAC name of N-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-fluorobenzamide;hydrochloride (CID 119742010) is N-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-fluorobenzamide;hydrochloride is Cl.NC1(C(=O)NCCNC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-fluorobenzamide;hydrochloride?
The InChIKey is JGYSOWAOSFSJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2.ClH/c14-10-3-1-9(2-4-10)11(18)16-7-8-17-12(19)13(15)5-6-13;/h1-4H,5-8,15H2,(H,16,18)(H,17,19);1H.
What are the key properties of N-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-fluorobenzamide;hydrochloride?
N-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-fluorobenzamide;hydrochloride has a molecular weight of 301.75 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-fluorobenzamide;hydrochloride is sourced from PubChem (CID 119742010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).