3-[3-methyl-5-[1-[[4-[2-(methylamino)ethoxy]cyclohexyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C28H41N5O4 — CID 166118276

IUPAC3-[3-methyl-5-[1-[[4-[2-(methylamino)ethoxy]cyclohexyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCNCCOC1CCC(CN2CCC(c3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1
InChIInChI=1S/C28H41N5O4/c1-29-13-16-37-22-6-3-19(4-7-22)18-32-14-11-20(12-15-32)21-5-8-23-25(17-21)31(2)28(36)33(23)24-9-10-26(34)30-27(24)35/h5,8,17,19-20,22,24,29H,3-4,6-7,9-16,18H2,1-2H3,(H,30,34,35)
InChIKeyCPRKIKCPTKITFE-UHFFFAOYSA-N
MW511.67 g/mol
LogP2.29
Rot. Bonds8

About 3-[3-methyl-5-[1-[[4-[2-(methylamino)ethoxy]cyclohexyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-5-[1-[[4-[2-(methylamino)ethoxy]cyclohexyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166118276) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is 3-[3-methyl-5-[1-[[4-[2-(methylamino)ethoxy]cyclohexyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-methyl-5-[1-[[4-[2-(methylamino)ethoxy]cyclohexyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID166118276
Molecular FormulaC28H41N5O4
Molecular Weight511.67 g/mol
Exact Mass511.32
IUPAC Name3-[3-methyl-5-[1-[[4-[2-(methylamino)ethoxy]cyclohexyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCNCCOC1CCC(CN2CCC(c3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1
InChIInChI=1S/C28H41N5O4/c1-29-13-16-37-22-6-3-19(4-7-22)18-32-14-11-20(12-15-32)21-5-8-23-25(17-21)31(2)28(36)33(23)24-9-10-26(34)30-27(24)35/h5,8,17,19-20,22,24,29H,3-4,6-7,9-16,18H2,1-2H3,(H,30,34,35)
InChIKeyCPRKIKCPTKITFE-UHFFFAOYSA-N
XLogP2.29
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methyl-5-[1-(methylaminomethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 168900516
3-[3-methyl-2-oxo-5-[1-[[(3S)-pyrrolidin-3-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione
CID 170320528
tert-butyl N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]oxyethyl]carbamate
CID 166118284
3-[5-[4-[[4-(2-aminoethoxy)cyclohexyl]methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166118191
3-[5-(4-hydroxycyclohexyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 155405525
4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbaldehyde
CID 156798922
4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]-3-methylbenzenesulfonamide
CID 166118609
tert-butyl 6-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propoxy]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166118456
3-[3-methyl-5-[2-[3-(methylamino)propoxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694132
tert-butyl 4-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 172592486
3-[5-[2-[1-[(4-aminocyclohexyl)methyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166753157
3-[3-methyl-5-[[4-[2-(3-methylcyclobutyl)oxyethyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 163788313

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-[1-[[4-[2-(methylamino)ethoxy]cyclohexyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-methyl-5-[1-[[4-[2-(methylamino)ethoxy]cyclohexyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166118276) is 3-[3-methyl-5-[1-[[4-[2-(methylamino)ethoxy]cyclohexyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-methyl-5-[1-[[4-[2-(methylamino)ethoxy]cyclohexyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-methyl-5-[1-[[4-[2-(methylamino)ethoxy]cyclohexyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CNCCOC1CCC(CN2CCC(c3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1.
What is the InChIKey of 3-[3-methyl-5-[1-[[4-[2-(methylamino)ethoxy]cyclohexyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is CPRKIKCPTKITFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O4/c1-29-13-16-37-22-6-3-19(4-7-22)18-32-14-11-20(12-15-32)21-5-8-23-25(17-21)31(2)28(36)33(23)24-9-10-26(34)30-27(24)35/h5,8,17,19-20,22,24,29H,3-4,6-7,9-16,18H2,1-2H3,(H,30,34,35).
What are the key properties of 3-[3-methyl-5-[1-[[4-[2-(methylamino)ethoxy]cyclohexyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[3-methyl-5-[1-[[4-[2-(methylamino)ethoxy]cyclohexyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 511.67 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-[1-[[4-[2-(methylamino)ethoxy]cyclohexyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166118276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).