1-butan-2-yl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea

C20H33N3O2 — CID 14514756

IUPAC1-butan-2-yl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESCCC(C)NC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C20H33N3O2/c1-3-17(2)22-20(24)21-11-8-14-25-19-10-7-9-18(15-19)16-23-12-5-4-6-13-23/h7,9-10,15,17H,3-6,8,11-14,16H2,1-2H3,(H2,21,22,24)
InChIKeyLGKGBFUZONVBIA-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.54
Rot. Bonds9

About 1-butan-2-yl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea

1-butan-2-yl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (PubChem CID 14514756) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-butan-2-yl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
PubChem CID14514756
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-butan-2-yl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESCCC(C)NC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C20H33N3O2/c1-3-17(2)22-20(24)21-11-8-14-25-19-10-7-9-18(15-19)16-23-12-5-4-6-13-23/h7,9-10,15,17H,3-6,8,11-14,16H2,1-2H3,(H2,21,22,24)
InChIKeyLGKGBFUZONVBIA-UHFFFAOYSA-N
XLogP3.54
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.54
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-butan-2-yl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The IUPAC name of 1-butan-2-yl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (CID 14514756) is 1-butan-2-yl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is CCC(C)NC(=O)NCCCOc1cccc(CN2CCCCC2)c1.
What is the InChIKey of 1-butan-2-yl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The InChIKey is LGKGBFUZONVBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-3-17(2)22-20(24)21-11-8-14-25-19-10-7-9-18(15-19)16-23-12-5-4-6-13-23/h7,9-10,15,17H,3-6,8,11-14,16H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-butan-2-yl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
1-butan-2-yl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea has a molecular weight of 347.50 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is sourced from PubChem (CID 14514756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).