1-(3-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea

C22H28ClN3O2 — CID 14514737

IUPAC1-(3-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESO=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1cccc(Cl)c1
InChIInChI=1S/C22H28ClN3O2/c23-19-8-5-9-20(16-19)25-22(27)24-11-6-14-28-21-10-4-7-18(15-21)17-26-12-2-1-3-13-26/h4-5,7-10,15-16H,1-3,6,11-14,17H2,(H2,24,25,27)
InChIKeyUTIMORNHEWNENA-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.92
Rot. Bonds8

About 1-(3-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea

1-(3-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (PubChem CID 14514737) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
PubChem CID14514737
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name1-(3-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESO=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1cccc(Cl)c1
InChIInChI=1S/C22H28ClN3O2/c23-19-8-5-9-20(16-19)25-22(27)24-11-6-14-28-21-10-4-7-18(15-21)17-26-12-2-1-3-13-26/h4-5,7-10,15-16H,1-3,6,11-14,17H2,(H2,24,25,27)
InChIKeyUTIMORNHEWNENA-UHFFFAOYSA-N
XLogP4.92
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.92
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-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (CID 14514737) is 1-(3-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is O=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The InChIKey is UTIMORNHEWNENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c23-19-8-5-9-20(16-19)25-22(27)24-11-6-14-28-21-10-4-7-18(15-21)17-26-12-2-1-3-13-26/h4-5,7-10,15-16H,1-3,6,11-14,17H2,(H2,24,25,27).
What are the key properties of 1-(3-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
1-(3-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea has a molecular weight of 401.94 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is sourced from PubChem (CID 14514737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).