3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[(4-methylphenyl)methoxymethyl]-1,2,4-oxadiazole

C24H29N3O4 — CID 71496709

IUPAC3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[(4-methylphenyl)methoxymethyl]-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(COCc3ccc(C)cc3)n2)ccc1OCCN1CCCC1
InChIInChI=1S/C24H29N3O4/c1-18-5-7-19(8-6-18)16-29-17-23-25-24(26-31-23)20-9-10-21(22(15-20)28-2)30-14-13-27-11-3-4-12-27/h5-10,15H,3-4,11-14,16-17H2,1-2H3
InChIKeyQQAAMDLVBSDGHM-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.25
Rot. Bonds10

About 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[(4-methylphenyl)methoxymethyl]-1,2,4-oxadiazole

3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[(4-methylphenyl)methoxymethyl]-1,2,4-oxadiazole (PubChem CID 71496709) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[(4-methylphenyl)methoxymethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[(4-methylphenyl)methoxymethyl]-1,2,4-oxadiazole
PubChem CID71496709
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[(4-methylphenyl)methoxymethyl]-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(COCc3ccc(C)cc3)n2)ccc1OCCN1CCCC1
InChIInChI=1S/C24H29N3O4/c1-18-5-7-19(8-6-18)16-29-17-23-25-24(26-31-23)20-9-10-21(22(15-20)28-2)30-14-13-27-11-3-4-12-27/h5-10,15H,3-4,11-14,16-17H2,1-2H3
InChIKeyQQAAMDLVBSDGHM-UHFFFAOYSA-N
XLogP4.25
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
1-[2-[2-methoxy-4-[(3S)-3-methyl-5-(4-methylphenyl)pentyl]phenoxy]ethyl]pyrrolidine
CID 148956256
3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 42851473
5-(4-fluorophenyl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 83287470
N-[(4,6-dimethyl-2-pyridinyl)methyl]-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
CID 131943986
2-(3,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone
CID 38443949
5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 30986503
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 38150715
3-(3,4-dimethoxyphenyl)-5-piperidin-1-yl-1,2,4-oxadiazole
CID 46276326
N-[3-(azepan-1-yl)propyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922951
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38143493
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43927781

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[(4-methylphenyl)methoxymethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[(4-methylphenyl)methoxymethyl]-1,2,4-oxadiazole (CID 71496709) is 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[(4-methylphenyl)methoxymethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[(4-methylphenyl)methoxymethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[(4-methylphenyl)methoxymethyl]-1,2,4-oxadiazole is COc1cc(-c2noc(COCc3ccc(C)cc3)n2)ccc1OCCN1CCCC1.
What is the InChIKey of 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[(4-methylphenyl)methoxymethyl]-1,2,4-oxadiazole?
The InChIKey is QQAAMDLVBSDGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-18-5-7-19(8-6-18)16-29-17-23-25-24(26-31-23)20-9-10-21(22(15-20)28-2)30-14-13-27-11-3-4-12-27/h5-10,15H,3-4,11-14,16-17H2,1-2H3.
What are the key properties of 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[(4-methylphenyl)methoxymethyl]-1,2,4-oxadiazole?
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[(4-methylphenyl)methoxymethyl]-1,2,4-oxadiazole has a molecular weight of 423.51 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[(4-methylphenyl)methoxymethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 71496709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).