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

C22H27Cl2N3O2 — CID 71625712

IUPAC1-(3,5-dichloro-4-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea
SMILESCc1c(Cl)cc(NC(=O)Nc2ccc(OCCCN3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C22H27Cl2N3O2/c1-16-20(23)14-18(15-21(16)24)26-22(28)25-17-6-8-19(9-7-17)29-13-5-12-27-10-3-2-4-11-27/h6-9,14-15H,2-5,10-13H2,1H3,(H2,25,26,28)
InChIKeyMHCPZQVCEMWMCX-UHFFFAOYSA-N
MW436.38 g/mol
LogP6.20
Rot. Bonds7

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

1-(3,5-dichloro-4-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea (PubChem CID 71625712) has the molecular formula C22H27Cl2N3O2 and a molecular weight of 436.38 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea.

Molecular Properties

Compound Name1-(3,5-dichloro-4-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea
PubChem CID71625712
Molecular FormulaC22H27Cl2N3O2
Molecular Weight436.38 g/mol
Exact Mass435.15
IUPAC Name1-(3,5-dichloro-4-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea
SMILESCc1c(Cl)cc(NC(=O)Nc2ccc(OCCCN3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C22H27Cl2N3O2/c1-16-20(23)14-18(15-21(16)24)26-22(28)25-17-6-8-19(9-7-17)29-13-5-12-27-10-3-2-4-11-27/h6-9,14-15H,2-5,10-13H2,1H3,(H2,25,26,28)
InChIKeyMHCPZQVCEMWMCX-UHFFFAOYSA-N
XLogP6.20
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.38
LogP ≤ 56.20
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-dichloro-4-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea?
The IUPAC name of 1-(3,5-dichloro-4-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea (CID 71625712) is 1-(3,5-dichloro-4-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea.
What is the SMILES notation for 1-(3,5-dichloro-4-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea?
The canonical SMILES for 1-(3,5-dichloro-4-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea is Cc1c(Cl)cc(NC(=O)Nc2ccc(OCCCN3CCCCC3)cc2)cc1Cl.
What is the InChIKey of 1-(3,5-dichloro-4-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea?
The InChIKey is MHCPZQVCEMWMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O2/c1-16-20(23)14-18(15-21(16)24)26-22(28)25-17-6-8-19(9-7-17)29-13-5-12-27-10-3-2-4-11-27/h6-9,14-15H,2-5,10-13H2,1H3,(H2,25,26,28).
What are the key properties of 1-(3,5-dichloro-4-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea?
1-(3,5-dichloro-4-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea has a molecular weight of 436.38 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea is sourced from PubChem (CID 71625712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).