[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone

C23H26N4O4 — CID 86874889

IUPAC[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(-c2noc(CNc3cccc(C(=O)N4CCCC4)c3C)n2)cc1OC
InChIInChI=1S/C23H26N4O4/c1-15-17(23(28)27-11-4-5-12-27)7-6-8-18(15)24-14-21-25-22(26-31-21)16-9-10-19(29-2)20(13-16)30-3/h6-10,13,24H,4-5,11-12,14H2,1-3H3
InChIKeyCWMGORMIEZTCOH-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.91
Rot. Bonds7

About [3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone

[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 86874889) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is [3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone
PubChem CID86874889
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(-c2noc(CNc3cccc(C(=O)N4CCCC4)c3C)n2)cc1OC
InChIInChI=1S/C23H26N4O4/c1-15-17(23(28)27-11-4-5-12-27)7-6-8-18(15)24-14-21-25-22(26-31-21)16-9-10-19(29-2)20(13-16)30-3/h6-10,13,24H,4-5,11-12,14H2,1-3H3
InChIKeyCWMGORMIEZTCOH-UHFFFAOYSA-N
XLogP3.91
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 52815756
2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55436861
2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 60537513
1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone
CID 51225071
N-(3-chloro-2-methylphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922943
2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55436862
[5-chloro-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 60536293
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 6492223
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541245
N-[4-bromo-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide
CID 86879092
[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylphenyl]-pyrrolidin-1-ylmethanone
CID 52810003

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone (CID 86874889) is [3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone is COc1ccc(-c2noc(CNc3cccc(C(=O)N4CCCC4)c3C)n2)cc1OC.
What is the InChIKey of [3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is CWMGORMIEZTCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15-17(23(28)27-11-4-5-12-27)7-6-8-18(15)24-14-21-25-22(26-31-21)16-9-10-19(29-2)20(13-16)30-3/h6-10,13,24H,4-5,11-12,14H2,1-3H3.
What are the key properties of [3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone?
[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 422.49 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 86874889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).