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

C30H36FN3O2 — CID 22393475

IUPAC1-[3-[3-benzyl-4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)C(Cc3ccccc3)C2)c1
InChIInChI=1S/C30H36FN3O2/c1-36-29-10-5-9-28(21-29)33-30(35)32-16-6-17-34-18-15-25(19-24-11-13-27(31)14-12-24)26(22-34)20-23-7-3-2-4-8-23/h2-5,7-14,21,25-26H,6,15-20,22H2,1H3,(H2,32,33,35)
InChIKeyAWRZIXYQMNTSBL-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.77
Rot. Bonds10

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

1-[3-[3-benzyl-4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea (PubChem CID 22393475) has the molecular formula C30H36FN3O2 and a molecular weight of 489.64 g/mol. Its IUPAC name is 1-[3-[3-benzyl-4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[3-benzyl-4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea
PubChem CID22393475
Molecular FormulaC30H36FN3O2
Molecular Weight489.64 g/mol
Exact Mass489.28
IUPAC Name1-[3-[3-benzyl-4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)C(Cc3ccccc3)C2)c1
InChIInChI=1S/C30H36FN3O2/c1-36-29-10-5-9-28(21-29)33-30(35)32-16-6-17-34-18-15-25(19-24-11-13-27(31)14-12-24)26(22-34)20-23-7-3-2-4-8-23/h2-5,7-14,21,25-26H,6,15-20,22H2,1H3,(H2,32,33,35)
InChIKeyAWRZIXYQMNTSBL-UHFFFAOYSA-N
XLogP5.77
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.77
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-[3-[3-benzyl-4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[3-[3-benzyl-4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea (CID 22393475) is 1-[3-[3-benzyl-4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[3-benzyl-4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[3-benzyl-4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)C(Cc3ccccc3)C2)c1.
What is the InChIKey of 1-[3-[3-benzyl-4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea?
The InChIKey is AWRZIXYQMNTSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O2/c1-36-29-10-5-9-28(21-29)33-30(35)32-16-6-17-34-18-15-25(19-24-11-13-27(31)14-12-24)26(22-34)20-23-7-3-2-4-8-23/h2-5,7-14,21,25-26H,6,15-20,22H2,1H3,(H2,32,33,35).
What are the key properties of 1-[3-[3-benzyl-4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea?
1-[3-[3-benzyl-4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea has a molecular weight of 489.64 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-benzyl-4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 22393475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).