2-[1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethylamino]-2-phenylacetic acid

C18H15Cl2N3O3 — CID 166402954

IUPAC2-[1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethylamino]-2-phenylacetic acid
SMILESCC(NC(C(=O)O)c1ccccc1)c1nnc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C18H15Cl2N3O3/c1-10(21-15(18(24)25)11-5-3-2-4-6-11)16-22-23-17(26-16)12-7-8-13(19)14(20)9-12/h2-10,15,21H,1H3,(H,24,25)
InChIKeyROCWNENXOXEOPO-UHFFFAOYSA-N
MW392.24 g/mol
LogP4.52
Rot. Bonds6

About 2-[1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethylamino]-2-phenylacetic acid

2-[1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethylamino]-2-phenylacetic acid (PubChem CID 166402954) has the molecular formula C18H15Cl2N3O3 and a molecular weight of 392.24 g/mol. Its IUPAC name is 2-[1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethylamino]-2-phenylacetic acid
PubChem CID166402954
Molecular FormulaC18H15Cl2N3O3
Molecular Weight392.24 g/mol
Exact Mass391.05
IUPAC Name2-[1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethylamino]-2-phenylacetic acid
SMILESCC(NC(C(=O)O)c1ccccc1)c1nnc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C18H15Cl2N3O3/c1-10(21-15(18(24)25)11-5-3-2-4-6-11)16-22-23-17(26-16)12-7-8-13(19)14(20)9-12/h2-10,15,21H,1H3,(H,24,25)
InChIKeyROCWNENXOXEOPO-UHFFFAOYSA-N
XLogP4.52
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine
CID 8641751
2-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-phenylacetic acid
CID 83058705
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-phenylacetic acid
CID 103257236
(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]ethanamine
CID 8756620
(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-furan-2-yl(phenyl)methyl]ethanamine
CID 8756618
1-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 63195183
(1R)-1-(4-fluorophenyl)-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
CID 94015415
(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine
CID 8869846
2-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-phenylacetic acid
CID 82775621
2-phenyl-2-[[(1R)-1-pyridin-4-ylethyl]amino]acetic acid
CID 103258955
N-[(R)-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylbenzamide
CID 26791742
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chlorobenzoate
CID 7603572

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethylamino]-2-phenylacetic acid?
The IUPAC name of 2-[1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethylamino]-2-phenylacetic acid (CID 166402954) is 2-[1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethylamino]-2-phenylacetic acid is CC(NC(C(=O)O)c1ccccc1)c1nnc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 2-[1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethylamino]-2-phenylacetic acid?
The InChIKey is ROCWNENXOXEOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O3/c1-10(21-15(18(24)25)11-5-3-2-4-6-11)16-22-23-17(26-16)12-7-8-13(19)14(20)9-12/h2-10,15,21H,1H3,(H,24,25).
What are the key properties of 2-[1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethylamino]-2-phenylacetic acid?
2-[1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethylamino]-2-phenylacetic acid has a molecular weight of 392.24 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethylamino]-2-phenylacetic acid is sourced from PubChem (CID 166402954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).