1-(2,4-difluorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea

C21H25F2N3O2 — CID 73348918

IUPAC1-(2,4-difluorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea
SMILESO=C(Nc1ccc(OCCCN2CCCCC2)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C21H25F2N3O2/c22-16-5-10-20(19(23)15-16)25-21(27)24-17-6-8-18(9-7-17)28-14-4-13-26-11-2-1-3-12-26/h5-10,15H,1-4,11-14H2,(H2,24,25,27)
InChIKeyYOHPTBKDVIHOCX-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.86
Rot. Bonds7

About 1-(2,4-difluorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea

1-(2,4-difluorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea (PubChem CID 73348918) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea
PubChem CID73348918
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name1-(2,4-difluorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea
SMILESO=C(Nc1ccc(OCCCN2CCCCC2)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C21H25F2N3O2/c22-16-5-10-20(19(23)15-16)25-21(27)24-17-6-8-18(9-7-17)28-14-4-13-26-11-2-1-3-12-26/h5-10,15H,1-4,11-14H2,(H2,24,25,27)
InChIKeyYOHPTBKDVIHOCX-UHFFFAOYSA-N
XLogP4.86
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea (CID 73348918) is 1-(2,4-difluorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea is O=C(Nc1ccc(OCCCN2CCCCC2)cc1)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea?
The InChIKey is YOHPTBKDVIHOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c22-16-5-10-20(19(23)15-16)25-21(27)24-17-6-8-18(9-7-17)28-14-4-13-26-11-2-1-3-12-26/h5-10,15H,1-4,11-14H2,(H2,24,25,27).
What are the key properties of 1-(2,4-difluorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea?
1-(2,4-difluorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea has a molecular weight of 389.45 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea is sourced from PubChem (CID 73348918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).