4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol

C22H27N3O3 — CID 137474338

IUPAC4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol
SMILES[H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)cc2)cc1OCC1CNC1
InChIInChI=1S/C22H27N3O3/c23-11-19-20(25-22-3-1-2-8-27-22)9-17(16-4-6-18(26)7-5-16)10-21(19)28-14-15-12-24-13-15/h4-7,9-11,15,22-26H,1-3,8,12-14H2/b23-11+
InChIKeyQKMFKZGAPBAFOK-FOKLQQMPSA-N
MW381.48 g/mol
LogP3.59
Rot. Bonds7

About 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol

4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol (PubChem CID 137474338) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol.

Molecular Properties

Compound Name4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol
PubChem CID137474338
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol
SMILES[H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)cc2)cc1OCC1CNC1
InChIInChI=1S/C22H27N3O3/c23-11-19-20(25-22-3-1-2-8-27-22)9-17(16-4-6-18(26)7-5-16)10-21(19)28-14-15-12-24-13-15/h4-7,9-11,15,22-26H,1-3,8,12-14H2/b23-11+
InChIKeyQKMFKZGAPBAFOK-FOKLQQMPSA-N
XLogP3.59
TPSA86.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol?
The IUPAC name of 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol (CID 137474338) is 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol.
What is the SMILES notation for 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol?
The canonical SMILES for 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol is [H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)cc2)cc1OCC1CNC1.
What is the InChIKey of 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol?
The InChIKey is QKMFKZGAPBAFOK-FOKLQQMPSA-N. The full InChI is InChI=1S/C22H27N3O3/c23-11-19-20(25-22-3-1-2-8-27-22)9-17(16-4-6-18(26)7-5-16)10-21(19)28-14-15-12-24-13-15/h4-7,9-11,15,22-26H,1-3,8,12-14H2/b23-11+.
What are the key properties of 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol?
4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol has a molecular weight of 381.48 g/mol, XLogP of 3.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol is sourced from PubChem (CID 137474338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).