1-benzyl-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea

C23H30FN3O — CID 22393428

IUPAC1-benzyl-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
SMILESO=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)NCc1ccccc1
InChIInChI=1S/C23H30FN3O/c24-22-9-7-19(8-10-22)17-20-11-15-27(16-12-20)14-4-13-25-23(28)26-18-21-5-2-1-3-6-21/h1-3,5-10,20H,4,11-18H2,(H2,25,26,28)
InChIKeyMLOQSCVFJJQLDB-UHFFFAOYSA-N
MW383.51 g/mol
LogP3.97
Rot. Bonds8

About 1-benzyl-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea

1-benzyl-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea (PubChem CID 22393428) has the molecular formula C23H30FN3O and a molecular weight of 383.51 g/mol. Its IUPAC name is 1-benzyl-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
PubChem CID22393428
Molecular FormulaC23H30FN3O
Molecular Weight383.51 g/mol
Exact Mass383.24
IUPAC Name1-benzyl-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
SMILESO=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)NCc1ccccc1
InChIInChI=1S/C23H30FN3O/c24-22-9-7-19(8-10-22)17-20-11-15-27(16-12-20)14-4-13-25-23(28)26-18-21-5-2-1-3-6-21/h1-3,5-10,20H,4,11-18H2,(H2,25,26,28)
InChIKeyMLOQSCVFJJQLDB-UHFFFAOYSA-N
XLogP3.97
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzyl-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
The IUPAC name of 1-benzyl-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea (CID 22393428) is 1-benzyl-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
The canonical SMILES for 1-benzyl-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea is O=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
The InChIKey is MLOQSCVFJJQLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O/c24-22-9-7-19(8-10-22)17-20-11-15-27(16-12-20)14-4-13-25-23(28)26-18-21-5-2-1-3-6-21/h1-3,5-10,20H,4,11-18H2,(H2,25,26,28).
What are the key properties of 1-benzyl-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
1-benzyl-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea has a molecular weight of 383.51 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea is sourced from PubChem (CID 22393428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).