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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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).