1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea

C21H25BrClN3O2 — CID 108882485

IUPAC1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea
SMILESO=C(NCCCOc1ccc(Br)cc1Cl)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H25BrClN3O2/c22-16-5-10-20(19(23)15-16)28-14-4-11-24-21(27)25-17-6-8-18(9-7-17)26-12-2-1-3-13-26/h5-10,15H,1-4,11-14H2,(H2,24,25,27)
InChIKeyCHKBVJYSOMQDPC-UHFFFAOYSA-N
MW466.81 g/mol
LogP5.68
Rot. Bonds7

About 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea

1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea (PubChem CID 108882485) has the molecular formula C21H25BrClN3O2 and a molecular weight of 466.81 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea
PubChem CID108882485
Molecular FormulaC21H25BrClN3O2
Molecular Weight466.81 g/mol
Exact Mass465.08
IUPAC Name1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea
SMILESO=C(NCCCOc1ccc(Br)cc1Cl)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H25BrClN3O2/c22-16-5-10-20(19(23)15-16)28-14-4-11-24-21(27)25-17-6-8-18(9-7-17)26-12-2-1-3-13-26/h5-10,15H,1-4,11-14H2,(H2,24,25,27)
InChIKeyCHKBVJYSOMQDPC-UHFFFAOYSA-N
XLogP5.68
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.81
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid
CID 108882294
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea
CID 108882287
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea
CID 108882394
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(2-morpholin-4-ylphenyl)urea
CID 108882483
1-[2-(2-chlorophenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 112970683
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 112974029
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
CID 108882470
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(2-morpholin-4-ylethyl)urea
CID 108882401
N-[2-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]ethyl]acetamide
CID 108882534
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-pyridin-2-ylurea
CID 108882467
1-[2-(3-fluorophenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 112970406
1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
CID 112976900

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea?
The IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea (CID 108882485) is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea is O=C(NCCCOc1ccc(Br)cc1Cl)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea?
The InChIKey is CHKBVJYSOMQDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClN3O2/c22-16-5-10-20(19(23)15-16)28-14-4-11-24-21(27)25-17-6-8-18(9-7-17)26-12-2-1-3-13-26/h5-10,15H,1-4,11-14H2,(H2,24,25,27).
What are the key properties of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea?
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea has a molecular weight of 466.81 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 108882485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).