3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide

C12H16FN3O2 — CID 119406204

IUPAC3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide
SMILESCC(=O)Nc1cc(C(=O)NCCCN)ccc1F
InChIInChI=1S/C12H16FN3O2/c1-8(17)16-11-7-9(3-4-10(11)13)12(18)15-6-2-5-14/h3-4,7H,2,5-6,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyZQZWNOWTQCFYQH-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.86
Rot. Bonds5

About 3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide

3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide (PubChem CID 119406204) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide
PubChem CID119406204
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide
SMILESCC(=O)Nc1cc(C(=O)NCCCN)ccc1F
InChIInChI=1S/C12H16FN3O2/c1-8(17)16-11-7-9(3-4-10(11)13)12(18)15-6-2-5-14/h3-4,7H,2,5-6,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyZQZWNOWTQCFYQH-UHFFFAOYSA-N
XLogP0.86
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.86
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

3-acetamido-N-[2-(ethylamino)ethyl]-4-fluorobenzamide
CID 119506215
3-acetamido-N-(3-aminobutyl)-4-fluorobenzamide;hydrochloride
CID 119496404
N-(3-aminopropyl)-4-fluoro-3-methylbenzamide
CID 63208781
3-acetamido-N-[2-(ethylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119506214
3-acetamido-N-(3-aminopropyl)benzamide
CID 82335696
3-acetamido-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluorobenzamide
CID 51091819
3-acetamido-N-[2-(cycloheptylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119619954
3-acetamido-4-fluoro-N-(1-hydroxypropan-2-yl)benzamide
CID 110903075
N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide
CID 118973559
3,4-difluoro-N-heptylbenzamide
CID 91717416
3-amino-4-fluoro-N-octylbenzamide
CID 115565836
4-[4-[[(3-acetamido-4-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247084

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide?
The IUPAC name of 3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide (CID 119406204) is 3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide.
What is the SMILES notation for 3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide?
The canonical SMILES for 3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide is CC(=O)Nc1cc(C(=O)NCCCN)ccc1F.
What is the InChIKey of 3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide?
The InChIKey is ZQZWNOWTQCFYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-8(17)16-11-7-9(3-4-10(11)13)12(18)15-6-2-5-14/h3-4,7H,2,5-6,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide?
3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide has a molecular weight of 253.28 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide is sourced from PubChem (CID 119406204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).