methyl 2-[4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate

C18H18N4O3 — CID 110456628

IUPACmethyl 2-[4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nnc(Cc3ccc(N)cc3)o2)cc1
InChIInChI=1S/C18H18N4O3/c1-24-17(23)11-13-4-8-15(9-5-13)20-18-22-21-16(25-18)10-12-2-6-14(19)7-3-12/h2-9H,10-11,19H2,1H3,(H,20,22)
InChIKeyPKAOXWJVHARWTO-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.70
Rot. Bonds6

About methyl 2-[4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate

methyl 2-[4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate (PubChem CID 110456628) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is methyl 2-[4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate
PubChem CID110456628
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Namemethyl 2-[4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nnc(Cc3ccc(N)cc3)o2)cc1
InChIInChI=1S/C18H18N4O3/c1-24-17(23)11-13-4-8-15(9-5-13)20-18-22-21-16(25-18)10-12-2-6-14(19)7-3-12/h2-9H,10-11,19H2,1H3,(H,20,22)
InChIKeyPKAOXWJVHARWTO-UHFFFAOYSA-N
XLogP2.70
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate
CID 110456627
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 95909479
2-(4-methylphenyl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43973334
methyl 2-[4-(4-methoxyanilino)phenyl]acetate
CID 82535736
4-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]amino]benzamide
CID 106966691
4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol
CID 110456282
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 43975494
methyl 4-[[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 43973752
methyl 2-[4-(acetyloxymethyl)phenyl]acetate
CID 14793789
methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 43973208
2-(4-methylphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974150

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate (CID 110456628) is methyl 2-[4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate is COC(=O)Cc1ccc(Nc2nnc(Cc3ccc(N)cc3)o2)cc1.
What is the InChIKey of methyl 2-[4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate?
The InChIKey is PKAOXWJVHARWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-24-17(23)11-13-4-8-15(9-5-13)20-18-22-21-16(25-18)10-12-2-6-14(19)7-3-12/h2-9H,10-11,19H2,1H3,(H,20,22).
What are the key properties of methyl 2-[4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate?
methyl 2-[4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate has a molecular weight of 338.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate is sourced from PubChem (CID 110456628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).