benzyl N-[5-[4-(azetidin-3-yloxy)phenoxy]pentyl]carbamate

C22H28N2O4 — CID 164888782

IUPACbenzyl N-[5-[4-(azetidin-3-yloxy)phenoxy]pentyl]carbamate
SMILESO=C(NCCCCCOc1ccc(OC2CNC2)cc1)OCc1ccccc1
InChIInChI=1S/C22H28N2O4/c25-22(27-17-18-7-3-1-4-8-18)24-13-5-2-6-14-26-19-9-11-20(12-10-19)28-21-15-23-16-21/h1,3-4,7-12,21,23H,2,5-6,13-17H2,(H,24,25)
InChIKeyXLBBYCRHAHJVHT-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.51
Rot. Bonds11

About benzyl N-[5-[4-(azetidin-3-yloxy)phenoxy]pentyl]carbamate

benzyl N-[5-[4-(azetidin-3-yloxy)phenoxy]pentyl]carbamate (PubChem CID 164888782) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is benzyl N-[5-[4-(azetidin-3-yloxy)phenoxy]pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[4-(azetidin-3-yloxy)phenoxy]pentyl]carbamate
PubChem CID164888782
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namebenzyl N-[5-[4-(azetidin-3-yloxy)phenoxy]pentyl]carbamate
SMILESO=C(NCCCCCOc1ccc(OC2CNC2)cc1)OCc1ccccc1
InChIInChI=1S/C22H28N2O4/c25-22(27-17-18-7-3-1-4-8-18)24-13-5-2-6-14-26-19-9-11-20(12-10-19)28-21-15-23-16-21/h1,3-4,7-12,21,23H,2,5-6,13-17H2,(H,24,25)
InChIKeyXLBBYCRHAHJVHT-UHFFFAOYSA-N
XLogP3.51
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.51
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[4-(azetidin-3-yloxy)phenoxy]pentyl]carbamate?
The IUPAC name of benzyl N-[5-[4-(azetidin-3-yloxy)phenoxy]pentyl]carbamate (CID 164888782) is benzyl N-[5-[4-(azetidin-3-yloxy)phenoxy]pentyl]carbamate.
What is the SMILES notation for benzyl N-[5-[4-(azetidin-3-yloxy)phenoxy]pentyl]carbamate?
The canonical SMILES for benzyl N-[5-[4-(azetidin-3-yloxy)phenoxy]pentyl]carbamate is O=C(NCCCCCOc1ccc(OC2CNC2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[5-[4-(azetidin-3-yloxy)phenoxy]pentyl]carbamate?
The InChIKey is XLBBYCRHAHJVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c25-22(27-17-18-7-3-1-4-8-18)24-13-5-2-6-14-26-19-9-11-20(12-10-19)28-21-15-23-16-21/h1,3-4,7-12,21,23H,2,5-6,13-17H2,(H,24,25).
What are the key properties of benzyl N-[5-[4-(azetidin-3-yloxy)phenoxy]pentyl]carbamate?
benzyl N-[5-[4-(azetidin-3-yloxy)phenoxy]pentyl]carbamate has a molecular weight of 384.48 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[4-(azetidin-3-yloxy)phenoxy]pentyl]carbamate is sourced from PubChem (CID 164888782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).