2-[4-[butyl(ethyl)amino]-3-fluoroanilino]-N-methyl-5-oxopentanamide

C18H28FN3O2 — CID 162725977

IUPAC2-[4-[butyl(ethyl)amino]-3-fluoroanilino]-N-methyl-5-oxopentanamide
SMILESCCCCN(CC)c1ccc(NC(CCC=O)C(=O)NC)cc1F
InChIInChI=1S/C18H28FN3O2/c1-4-6-11-22(5-2)17-10-9-14(13-15(17)19)21-16(8-7-12-23)18(24)20-3/h9-10,12-13,16,21H,4-8,11H2,1-3H3,(H,20,24)
InChIKeyUDVCHGPMGQMGAA-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.96
Rot. Bonds11

About 2-[4-[butyl(ethyl)amino]-3-fluoroanilino]-N-methyl-5-oxopentanamide

2-[4-[butyl(ethyl)amino]-3-fluoroanilino]-N-methyl-5-oxopentanamide (PubChem CID 162725977) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-[4-[butyl(ethyl)amino]-3-fluoroanilino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[4-[butyl(ethyl)amino]-3-fluoroanilino]-N-methyl-5-oxopentanamide
PubChem CID162725977
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Name2-[4-[butyl(ethyl)amino]-3-fluoroanilino]-N-methyl-5-oxopentanamide
SMILESCCCCN(CC)c1ccc(NC(CCC=O)C(=O)NC)cc1F
InChIInChI=1S/C18H28FN3O2/c1-4-6-11-22(5-2)17-10-9-14(13-15(17)19)21-16(8-7-12-23)18(24)20-3/h9-10,12-13,16,21H,4-8,11H2,1-3H3,(H,20,24)
InChIKeyUDVCHGPMGQMGAA-UHFFFAOYSA-N
XLogP2.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-methyl-5-oxo-2-[4-propan-2-yl-3-(trifluoromethyl)anilino]pentanamide
CID 170749859
2-anilino-N-methyl-5-oxopentanamide;ethylphosphane
CID 170749132
(1R)-1-[4-[butyl(ethyl)amino]-3-fluorophenyl]ethanol
CID 55183360
1-[4-[butyl(ethyl)amino]-3-fluorophenyl]ethanol
CID 43505973
4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline
CID 107079325
2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid
CID 115352494
2-[3-cyano-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-N-methyl-5-oxopentanamide
CID 177355641
3-amino-4-[butyl(ethyl)amino]-N-methylbenzamide
CID 82989107
N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline
CID 63550946
4-(2-aminobutyl)-N-butyl-N-ethyl-2-fluoroaniline
CID 63786416
N,2-dimethyl-5-oxopentanamide
CID 20693317
4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde
CID 102994591

Frequently Asked Questions

What is the IUPAC name of 2-[4-[butyl(ethyl)amino]-3-fluoroanilino]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[4-[butyl(ethyl)amino]-3-fluoroanilino]-N-methyl-5-oxopentanamide (CID 162725977) is 2-[4-[butyl(ethyl)amino]-3-fluoroanilino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[4-[butyl(ethyl)amino]-3-fluoroanilino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[4-[butyl(ethyl)amino]-3-fluoroanilino]-N-methyl-5-oxopentanamide is CCCCN(CC)c1ccc(NC(CCC=O)C(=O)NC)cc1F.
What is the InChIKey of 2-[4-[butyl(ethyl)amino]-3-fluoroanilino]-N-methyl-5-oxopentanamide?
The InChIKey is UDVCHGPMGQMGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-4-6-11-22(5-2)17-10-9-14(13-15(17)19)21-16(8-7-12-23)18(24)20-3/h9-10,12-13,16,21H,4-8,11H2,1-3H3,(H,20,24).
What are the key properties of 2-[4-[butyl(ethyl)amino]-3-fluoroanilino]-N-methyl-5-oxopentanamide?
2-[4-[butyl(ethyl)amino]-3-fluoroanilino]-N-methyl-5-oxopentanamide has a molecular weight of 337.44 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[butyl(ethyl)amino]-3-fluoroanilino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 162725977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).