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

C18H18ClN3O3 — CID 110653175

IUPAC5-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline
SMILESCOc1ccc(-c2nnc(CNc3cc(Cl)ccc3C)o2)cc1OC
InChIInChI=1S/C18H18ClN3O3/c1-11-4-6-13(19)9-14(11)20-10-17-21-22-18(25-17)12-5-7-15(23-2)16(8-12)24-3/h4-9,20H,10H2,1-3H3
InChIKeySHRRRXIWZLDEQS-UHFFFAOYSA-N
MW359.81 g/mol
LogP4.33
Rot. Bonds6

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

5-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline (PubChem CID 110653175) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 5-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline.

Molecular Properties

Compound Name5-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline
PubChem CID110653175
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name5-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline
SMILESCOc1ccc(-c2nnc(CNc3cc(Cl)ccc3C)o2)cc1OC
InChIInChI=1S/C18H18ClN3O3/c1-11-4-6-13(19)9-14(11)20-10-17-21-22-18(25-17)12-5-7-15(23-2)16(8-12)24-3/h4-9,20H,10H2,1-3H3
InChIKeySHRRRXIWZLDEQS-UHFFFAOYSA-N
XLogP4.33
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651889
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethylaniline
CID 110653155
4-chloro-N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methoxy-5-methylaniline
CID 110652392
2-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110653218
4-chloro-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline
CID 110652833
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dimethylaniline
CID 110652977
N-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62138706
4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110653182
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 110652286
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline
CID 110652448
1-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 81284962
N-[[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 81285040

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline?
The IUPAC name of 5-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline (CID 110653175) is 5-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline.
What is the SMILES notation for 5-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline?
The canonical SMILES for 5-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline is COc1ccc(-c2nnc(CNc3cc(Cl)ccc3C)o2)cc1OC.
What is the InChIKey of 5-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline?
The InChIKey is SHRRRXIWZLDEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-11-4-6-13(19)9-14(11)20-10-17-21-22-18(25-17)12-5-7-15(23-2)16(8-12)24-3/h4-9,20H,10H2,1-3H3.
What are the key properties of 5-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline?
5-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline has a molecular weight of 359.81 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline is sourced from PubChem (CID 110653175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).