1-(1,3-benzodioxol-5-yl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea

C23H29N3O4 — CID 14883413

IUPAC1-(1,3-benzodioxol-5-yl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESO=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H29N3O4/c27-23(25-19-8-9-21-22(15-19)30-17-29-21)24-10-5-13-28-20-7-4-6-18(14-20)16-26-11-2-1-3-12-26/h4,6-9,14-15H,1-3,5,10-13,16-17H2,(H2,24,25,27)
InChIKeyPLYSIHPGRWFJKJ-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.99
Rot. Bonds8

About 1-(1,3-benzodioxol-5-yl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea

1-(1,3-benzodioxol-5-yl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (PubChem CID 14883413) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
PubChem CID14883413
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESO=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H29N3O4/c27-23(25-19-8-9-21-22(15-19)30-17-29-21)24-10-5-13-28-20-7-4-6-18(14-20)16-26-11-2-1-3-12-26/h4,6-9,14-15H,1-3,5,10-13,16-17H2,(H2,24,25,27)
InChIKeyPLYSIHPGRWFJKJ-UHFFFAOYSA-N
XLogP3.99
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-yl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (CID 14883413) is 1-(1,3-benzodioxol-5-yl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is O=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The InChIKey is PLYSIHPGRWFJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c27-23(25-19-8-9-21-22(15-19)30-17-29-21)24-10-5-13-28-20-7-4-6-18(14-20)16-26-11-2-1-3-12-26/h4,6-9,14-15H,1-3,5,10-13,16-17H2,(H2,24,25,27).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea has a molecular weight of 411.50 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is sourced from PubChem (CID 14883413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).