1-(4-methoxyphenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea

C23H31N3O3 — CID 14514731

IUPAC1-(4-methoxyphenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESCOc1ccc(NC(=O)NCCCOc2cccc(CN3CCCCC3)c2)cc1
InChIInChI=1S/C23H31N3O3/c1-28-21-11-9-20(10-12-21)25-23(27)24-13-6-16-29-22-8-5-7-19(17-22)18-26-14-3-2-4-15-26/h5,7-12,17H,2-4,6,13-16,18H2,1H3,(H2,24,25,27)
InChIKeyGVKBODHQLMQIMM-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.27
Rot. Bonds9

About 1-(4-methoxyphenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea

1-(4-methoxyphenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (PubChem CID 14514731) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
PubChem CID14514731
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name1-(4-methoxyphenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESCOc1ccc(NC(=O)NCCCOc2cccc(CN3CCCCC3)c2)cc1
InChIInChI=1S/C23H31N3O3/c1-28-21-11-9-20(10-12-21)25-23(27)24-13-6-16-29-22-8-5-7-19(17-22)18-26-14-3-2-4-15-26/h5,7-12,17H,2-4,6,13-16,18H2,1H3,(H2,24,25,27)
InChIKeyGVKBODHQLMQIMM-UHFFFAOYSA-N
XLogP4.27
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (CID 14514731) is 1-(4-methoxyphenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is COc1ccc(NC(=O)NCCCOc2cccc(CN3CCCCC3)c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The InChIKey is GVKBODHQLMQIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-28-21-11-9-20(10-12-21)25-23(27)24-13-6-16-29-22-8-5-7-19(17-22)18-26-14-3-2-4-15-26/h5,7-12,17H,2-4,6,13-16,18H2,1H3,(H2,24,25,27).
What are the key properties of 1-(4-methoxyphenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
1-(4-methoxyphenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea has a molecular weight of 397.52 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is sourced from PubChem (CID 14514731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).