N-butan-2-yl-2-[[(4-fluorobenzoyl)amino]carbamoylamino]propanamide

C15H21FN4O3 — CID 86861293

IUPACN-butan-2-yl-2-[[(4-fluorobenzoyl)amino]carbamoylamino]propanamide
SMILESCCC(C)NC(=O)C(C)NC(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H21FN4O3/c1-4-9(2)17-13(21)10(3)18-15(23)20-19-14(22)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,17,21)(H,19,22)(H2,18,20,23)
InChIKeyXQSIYDLMDXYOCT-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.07
Rot. Bonds5

About N-butan-2-yl-2-[[(4-fluorobenzoyl)amino]carbamoylamino]propanamide

N-butan-2-yl-2-[[(4-fluorobenzoyl)amino]carbamoylamino]propanamide (PubChem CID 86861293) has the molecular formula C15H21FN4O3 and a molecular weight of 324.36 g/mol. Its IUPAC name is N-butan-2-yl-2-[[(4-fluorobenzoyl)amino]carbamoylamino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[(4-fluorobenzoyl)amino]carbamoylamino]propanamide
PubChem CID86861293
Molecular FormulaC15H21FN4O3
Molecular Weight324.36 g/mol
Exact Mass324.16
IUPAC NameN-butan-2-yl-2-[[(4-fluorobenzoyl)amino]carbamoylamino]propanamide
SMILESCCC(C)NC(=O)C(C)NC(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H21FN4O3/c1-4-9(2)17-13(21)10(3)18-15(23)20-19-14(22)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,17,21)(H,19,22)(H2,18,20,23)
InChIKeyXQSIYDLMDXYOCT-UHFFFAOYSA-N
XLogP1.07
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorobenzoyl)amino]-3-(3-methylbutan-2-yl)urea
CID 47159837
N-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide
CID 47386650
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 94102099
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 94102098
1-[1-(4-ethylphenyl)ethyl]-3-[(4-fluorobenzoyl)amino]urea
CID 86916186
N-butan-2-yl-2-[(4-fluorobenzoyl)amino]benzamide
CID 2943228
[(2S,3S)-1-[2-(4-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 9037878
4-fluoro-N-hexan-2-ylbenzamide
CID 62199480
N-[1-[2-(4-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 78512632
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]thiophene-3-carboxamide
CID 47459937
3-[2-(4-bromobenzoyl)hydrazinyl]-N-butan-2-ylbut-2-enamide
CID 4130263
(2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide
CID 94806328

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[(4-fluorobenzoyl)amino]carbamoylamino]propanamide?
The IUPAC name of N-butan-2-yl-2-[[(4-fluorobenzoyl)amino]carbamoylamino]propanamide (CID 86861293) is N-butan-2-yl-2-[[(4-fluorobenzoyl)amino]carbamoylamino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[[(4-fluorobenzoyl)amino]carbamoylamino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[[(4-fluorobenzoyl)amino]carbamoylamino]propanamide is CCC(C)NC(=O)C(C)NC(=O)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-butan-2-yl-2-[[(4-fluorobenzoyl)amino]carbamoylamino]propanamide?
The InChIKey is XQSIYDLMDXYOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O3/c1-4-9(2)17-13(21)10(3)18-15(23)20-19-14(22)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,17,21)(H,19,22)(H2,18,20,23).
What are the key properties of N-butan-2-yl-2-[[(4-fluorobenzoyl)amino]carbamoylamino]propanamide?
N-butan-2-yl-2-[[(4-fluorobenzoyl)amino]carbamoylamino]propanamide has a molecular weight of 324.36 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[(4-fluorobenzoyl)amino]carbamoylamino]propanamide is sourced from PubChem (CID 86861293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).