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

C17H27N3O2 — CID 14514753

IUPAC1-methyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C17H27N3O2/c1-18-17(21)19-9-6-12-22-16-8-5-7-15(13-16)14-20-10-3-2-4-11-20/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H2,18,19,21)
InChIKeyOLIBKVWDYLQJGN-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.37
Rot. Bonds7

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

1-methyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (PubChem CID 14514753) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-methyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.

Molecular Properties

Compound Name1-methyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
PubChem CID14514753
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-methyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C17H27N3O2/c1-18-17(21)19-9-6-12-22-16-8-5-7-15(13-16)14-20-10-3-2-4-11-20/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H2,18,19,21)
InChIKeyOLIBKVWDYLQJGN-UHFFFAOYSA-N
XLogP2.37
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.37
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-methyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The IUPAC name of 1-methyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (CID 14514753) is 1-methyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.
What is the SMILES notation for 1-methyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The canonical SMILES for 1-methyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is CNC(=O)NCCCOc1cccc(CN2CCCCC2)c1.
What is the InChIKey of 1-methyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The InChIKey is OLIBKVWDYLQJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-18-17(21)19-9-6-12-22-16-8-5-7-15(13-16)14-20-10-3-2-4-11-20/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H2,18,19,21).
What are the key properties of 1-methyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
1-methyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea has a molecular weight of 305.42 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is sourced from PubChem (CID 14514753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).