3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline

C17H17N3O3 — CID 18870590

IUPAC3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2nnc(-c3ccccc3)o2)cc1OC
InChIInChI=1S/C17H17N3O3/c1-21-14-9-8-13(10-15(14)22-2)18-11-16-19-20-17(23-16)12-6-4-3-5-7-12/h3-10,18H,11H2,1-2H3
InChIKeyFSFFEIOMWATBAN-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.37
Rot. Bonds6

About 3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline

3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (PubChem CID 18870590) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
PubChem CID18870590
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2nnc(-c3ccccc3)o2)cc1OC
InChIInChI=1S/C17H17N3O3/c1-21-14-9-8-13(10-15(14)22-2)18-11-16-19-20-17(23-16)12-6-4-3-5-7-12/h3-10,18H,11H2,1-2H3
InChIKeyFSFFEIOMWATBAN-UHFFFAOYSA-N
XLogP3.37
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870594
4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110653182
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethylaniline
CID 110653155
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenoxyaniline
CID 110653037
methyl N-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]carbamate
CID 71918805
methyl 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
CID 110653204
4-chloro-3-fluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 62132332
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 110410091
2-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110653218
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyridin-4-amine
CID 5122987
3,4-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651721
N-(4-methoxyphenyl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]benzamide
CID 78793077

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The IUPAC name of 3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (CID 18870590) is 3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The canonical SMILES for 3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is COc1ccc(NCc2nnc(-c3ccccc3)o2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The InChIKey is FSFFEIOMWATBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-21-14-9-8-13(10-15(14)22-2)18-11-16-19-20-17(23-16)12-6-4-3-5-7-12/h3-10,18H,11H2,1-2H3.
What are the key properties of 3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline has a molecular weight of 311.34 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 18870590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).