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

C24H32FN3O2 — CID 22393472

IUPAC1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCCCN2CCCC(Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C24H32FN3O2/c1-30-23-8-4-7-22(17-23)27-24(29)26-13-2-3-14-28-15-5-6-20(18-28)16-19-9-11-21(25)12-10-19/h4,7-12,17,20H,2-3,5-6,13-16,18H2,1H3,(H2,26,27,29)
InChIKeyAZSYSXSIRUPGRG-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.69
Rot. Bonds9

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

1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea (PubChem CID 22393472) has the molecular formula C24H32FN3O2 and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea
PubChem CID22393472
Molecular FormulaC24H32FN3O2
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC Name1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCCCN2CCCC(Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C24H32FN3O2/c1-30-23-8-4-7-22(17-23)27-24(29)26-13-2-3-14-28-15-5-6-20(18-28)16-19-9-11-21(25)12-10-19/h4,7-12,17,20H,2-3,5-6,13-16,18H2,1H3,(H2,26,27,29)
InChIKeyAZSYSXSIRUPGRG-UHFFFAOYSA-N
XLogP4.69
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.69
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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Related Compounds

1-(3-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393401
1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea
CID 22393300
1-(2,5-dimethoxyphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393322
1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-ethoxyphenyl)urea
CID 70135068
1-(4-fluorophenyl)-3-[3-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393448
1-(2,3-dihydro-1H-indol-5-yl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393444
1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393477
3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propylcarbamoylamino]-N-(1,3-thiazol-2-yl)benzamide
CID 87975887
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393282
1-(3-cyanophenyl)-3-[3-[3-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393396
1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100738954
1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3-methoxyphenyl)urea
CID 59121849

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea (CID 22393472) is 1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NCCCCN2CCCC(Cc3ccc(F)cc3)C2)c1.
What is the InChIKey of 1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea?
The InChIKey is AZSYSXSIRUPGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O2/c1-30-23-8-4-7-22(17-23)27-24(29)26-13-2-3-14-28-15-5-6-20(18-28)16-19-9-11-21(25)12-10-19/h4,7-12,17,20H,2-3,5-6,13-16,18H2,1H3,(H2,26,27,29).
What are the key properties of 1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea?
1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea has a molecular weight of 413.54 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 22393472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).