1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate

C25H32F2N2O3 — CID 153448577

IUPAC1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate
SMILESCCC(OC=O)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2ccc(F)cc2F)c1
InChIInChI=1S/C25H32F2N2O3/c1-4-25(32-16-30)18-5-8-24(29(15-17(2)3)20-9-11-31-12-10-20)23(13-18)28-22-7-6-19(26)14-21(22)27/h5-8,13-14,16-17,20,25,28H,4,9-12,15H2,1-3H3
InChIKeyFLDIGPRCOXLLSU-UHFFFAOYSA-N
MW446.54 g/mol
LogP5.97
Rot. Bonds10

About 1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate

1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate (PubChem CID 153448577) has the molecular formula C25H32F2N2O3 and a molecular weight of 446.54 g/mol. Its IUPAC name is 1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate.

Molecular Properties

Compound Name1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate
PubChem CID153448577
Molecular FormulaC25H32F2N2O3
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Name1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate
SMILESCCC(OC=O)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2ccc(F)cc2F)c1
InChIInChI=1S/C25H32F2N2O3/c1-4-25(32-16-30)18-5-8-24(29(15-17(2)3)20-9-11-31-12-10-20)23(13-18)28-22-7-6-19(26)14-21(22)27/h5-8,13-14,16-17,20,25,28H,4,9-12,15H2,1-3H3
InChIKeyFLDIGPRCOXLLSU-UHFFFAOYSA-N
XLogP5.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate?
The IUPAC name of 1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate (CID 153448577) is 1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate.
What is the SMILES notation for 1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate?
The canonical SMILES for 1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate is CCC(OC=O)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2ccc(F)cc2F)c1.
What is the InChIKey of 1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate?
The InChIKey is FLDIGPRCOXLLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2O3/c1-4-25(32-16-30)18-5-8-24(29(15-17(2)3)20-9-11-31-12-10-20)23(13-18)28-22-7-6-19(26)14-21(22)27/h5-8,13-14,16-17,20,25,28H,4,9-12,15H2,1-3H3.
What are the key properties of 1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate?
1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate has a molecular weight of 446.54 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate is sourced from PubChem (CID 153448577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).