N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline

C17H16ClN3O — CID 45106047

IUPACN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline
SMILESCc1cccc(N(C)Cc2nnc(-c3ccccc3Cl)o2)c1
InChIInChI=1S/C17H16ClN3O/c1-12-6-5-7-13(10-12)21(2)11-16-19-20-17(22-16)14-8-3-4-9-15(14)18/h3-10H,11H2,1-2H3
InChIKeyVSEDKIQKFGFESI-UHFFFAOYSA-N
MW313.79 g/mol
LogP4.33
Rot. Bonds4

About N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline (PubChem CID 45106047) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline
PubChem CID45106047
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline
SMILESCc1cccc(N(C)Cc2nnc(-c3ccccc3Cl)o2)c1
InChIInChI=1S/C17H16ClN3O/c1-12-6-5-7-13(10-12)21(2)11-16-19-20-17(22-16)14-8-3-4-9-15(14)18/h3-10H,11H2,1-2H3
InChIKeyVSEDKIQKFGFESI-UHFFFAOYSA-N
XLogP4.33
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-3-methyl-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652102
3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]-N,N-dimethylaniline
CID 110655686
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-(dimethylamino)benzamide
CID 16557614
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 55410713
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropanoic acid
CID 62821774
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methyl-1-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 86855991
2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 42549524
methyl 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]acetate
CID 60670430
2,5-bis(2-chlorophenyl)-1,3,4-oxadiazole
CID 756154
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-1-cyclopropylethanol
CID 111858727
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylpiperidin-3-amine
CID 63643027
2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethanethiol
CID 82159367

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline (CID 45106047) is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline is Cc1cccc(N(C)Cc2nnc(-c3ccccc3Cl)o2)c1.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline?
The InChIKey is VSEDKIQKFGFESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-12-6-5-7-13(10-12)21(2)11-16-19-20-17(22-16)14-8-3-4-9-15(14)18/h3-10H,11H2,1-2H3.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline?
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline has a molecular weight of 313.79 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline is sourced from PubChem (CID 45106047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).