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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Related Compounds

2-[2-(Dimethylamino)ethylamino]-6-hydroxy-4-(4-phenoxyphenyl)benzonitrile
CID 177646999
2-[2-(Dimethylamino)ethylamino]-6-hydroxy-4-[4-(3-methylphenoxy)phenyl]benzonitrile
CID 177647447
4-(4-Cyclohexyloxyphenyl)-2-[2-(dimethylamino)ethylamino]-6-hydroxybenzonitrile
CID 177648573
4-[3-(Azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol
CID 137474350
3-[[5-(3-Fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-3-carbonitrile
CID 137474355
4-[3-[2-(Azetidin-3-yl)propan-2-yloxy]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol
CID 137474416
Tert-butyl 3-[2-[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]propan-2-yl]azetidine-1-carboxylate
CID 137474482
Tert-butyl 3-cyano-3-[[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]methyl]azetidine-1-carboxylate
CID 137474484
4-[3-Amino-5-(azetidin-3-ylmethoxy)-4-methanimidoylphenyl]-2-fluorophenol
CID 142525109
4-[3-Amino-4-methanimidoyl-5-[(3-methylazetidin-3-yl)methoxy]phenyl]-2-fluorophenol
CID 142525142
5-(7-Methoxy-1,2-dihydroquinolin-4-yl)-2-methylphenol
CID 123419633
(E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenoxy]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 137474296

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).