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

C16H21N7O2 — CID 71997939

IUPACN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxy-3-(5-methyltetrazol-1-yl)aniline
SMILESCOc1ccc(NCc2noc(C(C)(C)C)n2)cc1-n1nnnc1C
InChIInChI=1S/C16H21N7O2/c1-10-19-21-22-23(10)12-8-11(6-7-13(12)24-5)17-9-14-18-15(25-20-14)16(2,3)4/h6-8,17H,9H2,1-5H3
InChIKeyVVOJBPPUAGYEIJ-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.27
Rot. Bonds5

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

N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxy-3-(5-methyltetrazol-1-yl)aniline (PubChem CID 71997939) has the molecular formula C16H21N7O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxy-3-(5-methyltetrazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxy-3-(5-methyltetrazol-1-yl)aniline
PubChem CID71997939
Molecular FormulaC16H21N7O2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC NameN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxy-3-(5-methyltetrazol-1-yl)aniline
SMILESCOc1ccc(NCc2noc(C(C)(C)C)n2)cc1-n1nnnc1C
InChIInChI=1S/C16H21N7O2/c1-10-19-21-22-23(10)12-8-11(6-7-13(12)24-5)17-9-14-18-15(25-20-14)16(2,3)4/h6-8,17H,9H2,1-5H3
InChIKeyVVOJBPPUAGYEIJ-UHFFFAOYSA-N
XLogP2.27
TPSA103.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline
CID 56574156
1-(5-tert-butyl-2-methoxyphenyl)-5-methyltetrazole
CID 90209171
2-[[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]methyl]benzonitrile
CID 56800878
4-[[4-methoxy-3-(5-methyltetrazol-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122078811
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline
CID 56514542
N-[(4-methoxyphenyl)methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline
CID 75430415
N-[4-methoxy-3-(5-methyltetrazol-1-yl)phenyl]-2-thiophen-2-ylacetamide
CID 52866977
(2S)-2-amino-N-[4-methoxy-3-(5-methyltetrazol-1-yl)phenyl]propanamide
CID 119313707
1-[(2R)-butan-2-yl]-3-[4-methoxy-3-(5-methyltetrazol-1-yl)phenyl]-1-methylurea
CID 95317921
1-amino-N-[4-methoxy-3-(5-methyltetrazol-1-yl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119766630
N-[4-methoxy-3-(5-methyltetrazol-1-yl)phenyl]-2-(oxolan-3-yl)acetamide
CID 136527239
N-[4-methoxy-3-(5-methyltetrazol-1-yl)phenyl]-3-pyridin-2-ylpropanamide
CID 134813273

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxy-3-(5-methyltetrazol-1-yl)aniline?
The IUPAC name of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxy-3-(5-methyltetrazol-1-yl)aniline (CID 71997939) is N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxy-3-(5-methyltetrazol-1-yl)aniline.
What is the SMILES notation for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxy-3-(5-methyltetrazol-1-yl)aniline?
The canonical SMILES for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxy-3-(5-methyltetrazol-1-yl)aniline is COc1ccc(NCc2noc(C(C)(C)C)n2)cc1-n1nnnc1C.
What is the InChIKey of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxy-3-(5-methyltetrazol-1-yl)aniline?
The InChIKey is VVOJBPPUAGYEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2/c1-10-19-21-22-23(10)12-8-11(6-7-13(12)24-5)17-9-14-18-15(25-20-14)16(2,3)4/h6-8,17H,9H2,1-5H3.
What are the key properties of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxy-3-(5-methyltetrazol-1-yl)aniline?
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxy-3-(5-methyltetrazol-1-yl)aniline has a molecular weight of 343.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxy-3-(5-methyltetrazol-1-yl)aniline is sourced from PubChem (CID 71997939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).