3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde

C24H25N3O6 — CID 177302294

IUPAC3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde
SMILESCOCCn1c(=O)n(C2CCC(=O)N(Cc3ccc(OC)cc3)C2=O)c2ccc(C=O)cc21
InChIInChI=1S/C24H25N3O6/c1-32-12-11-25-21-13-17(15-28)5-8-19(21)27(24(25)31)20-9-10-22(29)26(23(20)30)14-16-3-6-18(33-2)7-4-16/h3-8,13,15,20H,9-12,14H2,1-2H3
InChIKeySFBGJMBSLSISSM-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.16
Rot. Bonds8

About 3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde

3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde (PubChem CID 177302294) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde
PubChem CID177302294
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde
SMILESCOCCn1c(=O)n(C2CCC(=O)N(Cc3ccc(OC)cc3)C2=O)c2ccc(C=O)cc21
InChIInChI=1S/C24H25N3O6/c1-32-12-11-25-21-13-17(15-28)5-8-19(21)27(24(25)31)20-9-10-22(29)26(23(20)30)14-16-3-6-18(33-2)7-4-16/h3-8,13,15,20H,9-12,14H2,1-2H3
InChIKeySFBGJMBSLSISSM-UHFFFAOYSA-N
XLogP2.16
TPSA99.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carbaldehyde
CID 177302355
2-[2-[2-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamic acid
CID 138695854
1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carbaldehyde
CID 176886253
3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 169121013
3-[3-(diethoxyphosphorylmethyl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 175866235
3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 167288819
1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde
CID 171598711
3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 164566952
3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3,5-dimethyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 170262359
tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate
CID 163400133
3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 138694206
tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate
CID 176612071

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde?
The IUPAC name of 3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde (CID 177302294) is 3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde.
What is the SMILES notation for 3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde?
The canonical SMILES for 3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde is COCCn1c(=O)n(C2CCC(=O)N(Cc3ccc(OC)cc3)C2=O)c2ccc(C=O)cc21.
What is the InChIKey of 3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde?
The InChIKey is SFBGJMBSLSISSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-32-12-11-25-21-13-17(15-28)5-8-19(21)27(24(25)31)20-9-10-22(29)26(23(20)30)14-16-3-6-18(33-2)7-4-16/h3-8,13,15,20H,9-12,14H2,1-2H3.
What are the key properties of 3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde?
3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde has a molecular weight of 451.48 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde is sourced from PubChem (CID 177302294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).