4-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-5-methylaniline

C19H20ClN3O4 — CID 51202901

IUPAC4-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-5-methylaniline
SMILESCOc1ccc(-c2noc(CNc3cc(C)c(Cl)cc3OC)n2)c(OC)c1
InChIInChI=1S/C19H20ClN3O4/c1-11-7-15(17(26-4)9-14(11)20)21-10-18-22-19(23-27-18)13-6-5-12(24-2)8-16(13)25-3/h5-9,21H,10H2,1-4H3
InChIKeyDTHRKAATVDRAIP-UHFFFAOYSA-N
MW389.84 g/mol
LogP4.34
Rot. Bonds7

About 4-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-5-methylaniline

4-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-5-methylaniline (PubChem CID 51202901) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is 4-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-5-methylaniline.

Molecular Properties

Compound Name4-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-5-methylaniline
PubChem CID51202901
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name4-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-5-methylaniline
SMILESCOc1ccc(-c2noc(CNc3cc(C)c(Cl)cc3OC)n2)c(OC)c1
InChIInChI=1S/C19H20ClN3O4/c1-11-7-15(17(26-4)9-14(11)20)21-10-18-22-19(23-27-18)13-6-5-12(24-2)8-16(13)25-3/h5-9,21H,10H2,1-4H3
InChIKeyDTHRKAATVDRAIP-UHFFFAOYSA-N
XLogP4.34
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylaniline
CID 51202915
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 51202784
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-ethylaniline
CID 51202885
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline
CID 51252631
N-cyclohexyl-4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbenzamide
CID 55917739
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline
CID 56514542
3-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 99994482
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chlorobenzoate
CID 9412608
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 55680184
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 99999137
4-chloro-2-methoxy-5-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103741991
3-(2,4-dimethoxyphenyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 9355901

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-5-methylaniline?
The IUPAC name of 4-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-5-methylaniline (CID 51202901) is 4-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-5-methylaniline.
What is the SMILES notation for 4-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-5-methylaniline?
The canonical SMILES for 4-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-5-methylaniline is COc1ccc(-c2noc(CNc3cc(C)c(Cl)cc3OC)n2)c(OC)c1.
What is the InChIKey of 4-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-5-methylaniline?
The InChIKey is DTHRKAATVDRAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-11-7-15(17(26-4)9-14(11)20)21-10-18-22-19(23-27-18)13-6-5-12(24-2)8-16(13)25-3/h5-9,21H,10H2,1-4H3.
What are the key properties of 4-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-5-methylaniline?
4-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-5-methylaniline has a molecular weight of 389.84 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-5-methylaniline is sourced from PubChem (CID 51202901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).