N-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide

C14H20FN3O2 — CID 47386650

IUPACN-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide
SMILESCCC(C)NC(=O)NCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FN3O2/c1-3-10(2)18-14(20)17-9-8-16-13(19)11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,19)(H2,17,18,20)
InChIKeyJCJDOFBORFEWDK-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.65
Rot. Bonds6

About N-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide

N-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide (PubChem CID 47386650) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is N-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide
PubChem CID47386650
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC NameN-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide
SMILESCCC(C)NC(=O)NCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FN3O2/c1-3-10(2)18-14(20)17-9-8-16-13(19)11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,19)(H2,17,18,20)
InChIKeyJCJDOFBORFEWDK-UHFFFAOYSA-N
XLogP1.65
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]benzamide
CID 60577670
4-fluoro-N-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]carbamoylamino]ethyl]benzamide
CID 126436861
N-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]ethyl]-4-fluorobenzamide
CID 94657166
N-[2-[[(2S)-butan-2-yl]sulfamoyl]ethyl]-4-fluorobenzamide
CID 7618375
N-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]-4-fluorobenzamide
CID 119299559
4-fluoro-N-[2-[1-(4-phenylphenyl)ethylcarbamoylamino]ethyl]benzamide
CID 60577844
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7878278
N-butan-2-yl-2-[[(4-fluorobenzoyl)amino]carbamoylamino]propanamide
CID 86861293
4-N-butan-2-yl-1-N-pentylbenzene-1,4-dicarboxamide
CID 109044091
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
1-butan-2-yl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 113214285
N-[(5R)-5-acetamidohexyl]-4-(18F)fluoro(18F)benzamide;N-ethyl-4-(18F)fluoro(18F)benzamide
CID 160565392

Frequently Asked Questions

What is the IUPAC name of N-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide (CID 47386650) is N-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide is CCC(C)NC(=O)NCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide?
The InChIKey is JCJDOFBORFEWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-3-10(2)18-14(20)17-9-8-16-13(19)11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,19)(H2,17,18,20).
What are the key properties of N-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide?
N-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide has a molecular weight of 281.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide is sourced from PubChem (CID 47386650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).