2-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenol

C21H18ClN3O3 — CID 78820943

IUPAC2-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccccc1CN(Cc1ccco1)Cc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C21H18ClN3O3/c22-17-9-7-15(8-10-17)21-23-20(28-24-21)14-25(13-18-5-3-11-27-18)12-16-4-1-2-6-19(16)26/h1-11,26H,12-14H2
InChIKeyFQYCVAZRWNTZCF-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.89
Rot. Bonds7

About 2-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenol

2-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenol (PubChem CID 78820943) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 2-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenol
PubChem CID78820943
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name2-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccccc1CN(Cc1ccco1)Cc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C21H18ClN3O3/c22-17-9-7-15(8-10-17)21-23-20(28-24-21)14-25(13-18-5-3-11-27-18)12-16-4-1-2-6-19(16)26/h1-11,26H,12-14H2
InChIKeyFQYCVAZRWNTZCF-UHFFFAOYSA-N
XLogP4.89
TPSA75.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenol with MolForge

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Related Compounds

1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 24534529
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(furan-2-ylmethyl)-1-phenylmethanamine
CID 55571234
2-[benzyl-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]ethanol
CID 42287027
3-[furan-2-ylmethyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile
CID 86910998
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62535165
N-cyclopropyl-4-[[furan-2-ylmethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzamide
CID 34944156
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 50759779
2-[[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]phenol
CID 7872390
5-(bromomethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 59402660
N'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120872425
N-(furan-2-ylmethyl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanesulfonamide
CID 671999
3-[benzyl-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanamide
CID 34911157

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 2-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenol (CID 78820943) is 2-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 2-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 2-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenol is Oc1ccccc1CN(Cc1ccco1)Cc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 2-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenol?
The InChIKey is FQYCVAZRWNTZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c22-17-9-7-15(8-10-17)21-23-20(28-24-21)14-25(13-18-5-3-11-27-18)12-16-4-1-2-6-19(16)26/h1-11,26H,12-14H2.
What are the key properties of 2-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenol?
2-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenol has a molecular weight of 395.85 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 78820943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).