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

C20H21N7O3 — CID 56574156

IUPACN-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline
SMILESCOc1ccc(-c2noc(CNc3ccc(C)c(-n4nnnc4C)c3)n2)cc1OC
InChIInChI=1S/C20H21N7O3/c1-12-5-7-15(10-16(12)27-13(2)23-25-26-27)21-11-19-22-20(24-30-19)14-6-8-17(28-3)18(9-14)29-4/h5-10,21H,11H2,1-4H3
InChIKeyLIGUBXNSRBTBHH-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.96
Rot. Bonds7

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

N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline (PubChem CID 56574156) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline.

Molecular Properties

Compound NameN-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline
PubChem CID56574156
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC NameN-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline
SMILESCOc1ccc(-c2noc(CNc3ccc(C)c(-n4nnnc4C)c3)n2)cc1OC
InChIInChI=1S/C20H21N7O3/c1-12-5-7-15(10-16(12)27-13(2)23-25-26-27)21-11-19-22-20(24-30-19)14-6-8-17(28-3)18(9-14)29-4/h5-10,21H,11H2,1-4H3
InChIKeyLIGUBXNSRBTBHH-UHFFFAOYSA-N
XLogP2.96
TPSA113.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline
CID 56514542
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxy-3-(5-methyltetrazol-1-yl)aniline
CID 71997939
1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone
CID 51225071
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 55680184
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
2-[[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]methyl]benzonitrile
CID 56800878
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline
CID 51224596
3-(1-cyclopropyltetrazol-5-yl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55565505
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-methyl-3-(5-methyltetrazol-1-yl)anilino]acetamide
CID 56574355
3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide
CID 55409548
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 78912899
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline
CID 55409680

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline?
The IUPAC name of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline (CID 56574156) is N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline.
What is the SMILES notation for N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline?
The canonical SMILES for N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline is COc1ccc(-c2noc(CNc3ccc(C)c(-n4nnnc4C)c3)n2)cc1OC.
What is the InChIKey of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline?
The InChIKey is LIGUBXNSRBTBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-12-5-7-15(10-16(12)27-13(2)23-25-26-27)21-11-19-22-20(24-30-19)14-6-8-17(28-3)18(9-14)29-4/h5-10,21H,11H2,1-4H3.
What are the key properties of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline?
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline has a molecular weight of 407.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline is sourced from PubChem (CID 56574156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).