1-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-methyl-2-N-phenylbenzene-1,2-diamine

C23H22N4O2 — CID 55897271

IUPAC1-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-methyl-2-N-phenylbenzene-1,2-diamine
SMILESCOc1ccccc1-c1noc(CNc2ccccc2N(C)c2ccccc2)n1
InChIInChI=1S/C23H22N4O2/c1-27(17-10-4-3-5-11-17)20-14-8-7-13-19(20)24-16-22-25-23(26-29-22)18-12-6-9-15-21(18)28-2/h3-15,24H,16H2,1-2H3
InChIKeyJLKAKYBSDIIMNE-UHFFFAOYSA-N
MW386.46 g/mol
LogP5.13
Rot. Bonds7

About 1-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-methyl-2-N-phenylbenzene-1,2-diamine

1-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-methyl-2-N-phenylbenzene-1,2-diamine (PubChem CID 55897271) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-methyl-2-N-phenylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-methyl-2-N-phenylbenzene-1,2-diamine
PubChem CID55897271
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name1-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-methyl-2-N-phenylbenzene-1,2-diamine
SMILESCOc1ccccc1-c1noc(CNc2ccccc2N(C)c2ccccc2)n1
InChIInChI=1S/C23H22N4O2/c1-27(17-10-4-3-5-11-17)20-14-8-7-13-19(20)24-16-22-25-23(26-29-22)18-12-6-9-15-21(18)28-2/h3-15,24H,16H2,1-2H3
InChIKeyJLKAKYBSDIIMNE-UHFFFAOYSA-N
XLogP5.13
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.46
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 119947767
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
2-bromo-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 25349628
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylaniline
CID 51202915
1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-2-methylpropan-2-ol
CID 111336267
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 51202784
3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55898648
2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol
CID 30147688
2-methoxy-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylbenzenesulfonamide
CID 110322963
N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylpropane-1-sulfonamide
CID 110322979
N-[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]methanesulfonamide
CID 4973301
2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55436862

Frequently Asked Questions

What is the IUPAC name of 1-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-methyl-2-N-phenylbenzene-1,2-diamine?
The IUPAC name of 1-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-methyl-2-N-phenylbenzene-1,2-diamine (CID 55897271) is 1-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-methyl-2-N-phenylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-methyl-2-N-phenylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-methyl-2-N-phenylbenzene-1,2-diamine is COc1ccccc1-c1noc(CNc2ccccc2N(C)c2ccccc2)n1.
What is the InChIKey of 1-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-methyl-2-N-phenylbenzene-1,2-diamine?
The InChIKey is JLKAKYBSDIIMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-27(17-10-4-3-5-11-17)20-14-8-7-13-19(20)24-16-22-25-23(26-29-22)18-12-6-9-15-21(18)28-2/h3-15,24H,16H2,1-2H3.
What are the key properties of 1-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-methyl-2-N-phenylbenzene-1,2-diamine?
1-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-methyl-2-N-phenylbenzene-1,2-diamine has a molecular weight of 386.46 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-methyl-2-N-phenylbenzene-1,2-diamine is sourced from PubChem (CID 55897271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).