4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

C20H23N3O2 — CID 110652825

IUPAC4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCOc1cccc(-c2nnc(CNc3ccc(C(C)(C)C)cc3)o2)c1
InChIInChI=1S/C20H23N3O2/c1-20(2,3)15-8-10-16(11-9-15)21-13-18-22-23-19(25-18)14-6-5-7-17(12-14)24-4/h5-12,21H,13H2,1-4H3
InChIKeyZMBHDUWHWPVEHO-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.65
Rot. Bonds5

About 4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 110652825) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID110652825
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCOc1cccc(-c2nnc(CNc3ccc(C(C)(C)C)cc3)o2)c1
InChIInChI=1S/C20H23N3O2/c1-20(2,3)15-8-10-16(11-9-15)21-13-18-22-23-19(25-18)14-6-5-7-17(12-14)24-4/h5-12,21H,13H2,1-4H3
InChIKeyZMBHDUWHWPVEHO-UHFFFAOYSA-N
XLogP4.65
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651876
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-pyrrolidin-1-ylaniline
CID 110652866
1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 62139034
2-methoxy-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652841
4-tert-butyl-N-[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]benzamide
CID 110321827
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62136683
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenoxyaniline
CID 110653037
4-chloro-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline
CID 110652833
N-(4-tert-butylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4036551
3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870590
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-pyridin-2-ylmethanamine
CID 110652764
2,6-dimethoxy-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110320005

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 110652825) is 4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is COc1cccc(-c2nnc(CNc3ccc(C(C)(C)C)cc3)o2)c1.
What is the InChIKey of 4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is ZMBHDUWHWPVEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-20(2,3)15-8-10-16(11-9-15)21-13-18-22-23-19(25-18)14-6-5-7-17(12-14)24-4/h5-12,21H,13H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 337.42 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 110652825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).