1-(3,5-dichlorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea

C21H25Cl2N3O2 — CID 71625711

IUPAC1-(3,5-dichlorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea
SMILESO=C(Nc1ccc(OCCCN2CCCCC2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H25Cl2N3O2/c22-16-13-17(23)15-19(14-16)25-21(27)24-18-5-7-20(8-6-18)28-12-4-11-26-9-2-1-3-10-26/h5-8,13-15H,1-4,9-12H2,(H2,24,25,27)
InChIKeyKNEPUUPQUYRNID-UHFFFAOYSA-N
MW422.36 g/mol
LogP5.89
Rot. Bonds7

About 1-(3,5-dichlorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea

1-(3,5-dichlorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea (PubChem CID 71625711) has the molecular formula C21H25Cl2N3O2 and a molecular weight of 422.36 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea
PubChem CID71625711
Molecular FormulaC21H25Cl2N3O2
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC Name1-(3,5-dichlorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea
SMILESO=C(Nc1ccc(OCCCN2CCCCC2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H25Cl2N3O2/c22-16-13-17(23)15-19(14-16)25-21(27)24-18-5-7-20(8-6-18)28-12-4-11-26-9-2-1-3-10-26/h5-8,13-15H,1-4,9-12H2,(H2,24,25,27)
InChIKeyKNEPUUPQUYRNID-UHFFFAOYSA-N
XLogP5.89
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.36
LogP ≤ 55.89
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-(3,5-dichlorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea (CID 71625711) is 1-(3,5-dichlorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea is O=C(Nc1ccc(OCCCN2CCCCC2)cc1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea?
The InChIKey is KNEPUUPQUYRNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O2/c22-16-13-17(23)15-19(14-16)25-21(27)24-18-5-7-20(8-6-18)28-12-4-11-26-9-2-1-3-10-26/h5-8,13-15H,1-4,9-12H2,(H2,24,25,27).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea?
1-(3,5-dichlorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea has a molecular weight of 422.36 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea is sourced from PubChem (CID 71625711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).