1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea;hydrochloride

C24H33ClFN3O2 — CID 68910730

IUPAC1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea;hydrochloride
SMILESCC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCNCC2)cc1.Cl
InChIInChI=1S/C24H32FN3O2.ClH/c1-18(2)17-30-23-9-5-19(6-10-23)15-27-24(29)28(22-11-13-26-14-12-22)16-20-3-7-21(25)8-4-20;/h3-10,18,22,26H,11-17H2,1-2H3,(H,27,29);1H
InChIKeyJOIUMKQAWHAXIF-UHFFFAOYSA-N
MW450.00 g/mol
LogP4.75
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea;hydrochloride

1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea;hydrochloride (PubChem CID 68910730) has the molecular formula C24H33ClFN3O2 and a molecular weight of 450.00 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea;hydrochloride.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea;hydrochloride
PubChem CID68910730
Molecular FormulaC24H33ClFN3O2
Molecular Weight450.00 g/mol
Exact Mass449.22
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea;hydrochloride
SMILESCC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCNCC2)cc1.Cl
InChIInChI=1S/C24H32FN3O2.ClH/c1-18(2)17-30-23-9-5-19(6-10-23)15-27-24(29)28(22-11-13-26-14-12-22)16-20-3-7-21(25)8-4-20;/h3-10,18,22,26H,11-17H2,1-2H3,(H,27,29);1H
InChIKeyJOIUMKQAWHAXIF-UHFFFAOYSA-N
XLogP4.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea;hydrochloride?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea;hydrochloride (CID 68910730) is 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea;hydrochloride.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea;hydrochloride?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea;hydrochloride is CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCNCC2)cc1.Cl.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea;hydrochloride?
The InChIKey is JOIUMKQAWHAXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O2.ClH/c1-18(2)17-30-23-9-5-19(6-10-23)15-27-24(29)28(22-11-13-26-14-12-22)16-20-3-7-21(25)8-4-20;/h3-10,18,22,26H,11-17H2,1-2H3,(H,27,29);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea;hydrochloride?
1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea;hydrochloride has a molecular weight of 450.00 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea;hydrochloride is sourced from PubChem (CID 68910730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).