1-(3-chlorophenyl)-3-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]urea

C26H28ClN3O2 — CID 127026146

IUPAC1-(3-chlorophenyl)-3-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)NC1CCN(CCOc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C26H28ClN3O2/c27-21-9-6-10-23(19-21)29-26(31)28-22-13-15-30(16-14-22)17-18-32-25-12-5-4-11-24(25)20-7-2-1-3-8-20/h1-12,19,22H,13-18H2,(H2,28,29,31)
InChIKeyZSCRFGSBZVTGPQ-UHFFFAOYSA-N
MW449.98 g/mol
LogP5.67
Rot. Bonds7

About 1-(3-chlorophenyl)-3-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]urea

1-(3-chlorophenyl)-3-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]urea (PubChem CID 127026146) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]urea
PubChem CID127026146
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name1-(3-chlorophenyl)-3-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)NC1CCN(CCOc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C26H28ClN3O2/c27-21-9-6-10-23(19-21)29-26(31)28-22-13-15-30(16-14-22)17-18-32-25-12-5-4-11-24(25)20-7-2-1-3-8-20/h1-12,19,22H,13-18H2,(H2,28,29,31)
InChIKeyZSCRFGSBZVTGPQ-UHFFFAOYSA-N
XLogP5.67
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]urea (CID 127026146) is 1-(3-chlorophenyl)-3-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]urea is O=C(Nc1cccc(Cl)c1)NC1CCN(CCOc2ccccc2-c2ccccc2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]urea?
The InChIKey is ZSCRFGSBZVTGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c27-21-9-6-10-23(19-21)29-26(31)28-22-13-15-30(16-14-22)17-18-32-25-12-5-4-11-24(25)20-7-2-1-3-8-20/h1-12,19,22H,13-18H2,(H2,28,29,31).
What are the key properties of 1-(3-chlorophenyl)-3-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]urea?
1-(3-chlorophenyl)-3-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]urea has a molecular weight of 449.98 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]urea is sourced from PubChem (CID 127026146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).