3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C24H33N5O3 — CID 164568094

IUPAC3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCN(CC4CCCCC4)CC3)c21
InChIInChI=1S/C24H33N5O3/c1-26-22-18(28-14-12-27(13-15-28)16-17-6-3-2-4-7-17)8-5-9-19(22)29(24(26)32)20-10-11-21(30)25-23(20)31/h5,8-9,17,20H,2-4,6-7,10-16H2,1H3,(H,25,30,31)
InChIKeyGLRXSUVBFOCMAV-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.02
Rot. Bonds4

About 3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 164568094) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID164568094
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCN(CC4CCCCC4)CC3)c21
InChIInChI=1S/C24H33N5O3/c1-26-22-18(28-14-12-27(13-15-28)16-17-6-3-2-4-7-17)8-5-9-19(22)29(24(26)32)20-10-11-21(30)25-23(20)31/h5,8-9,17,20H,2-4,6-7,10-16H2,1H3,(H,25,30,31)
InChIKeyGLRXSUVBFOCMAV-UHFFFAOYSA-N
XLogP2.02
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3R)-3-[[4-(cyclohexylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120332
3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 177065282
3-[5-[4-(cyclohexylmethyl)piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170953540
3-[4-[4-[(1-fluorocyclohexyl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 174347640
3-[4-(4-aminopiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156823555
tert-butyl N-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]carbamate
CID 164567028
tert-butyl N-[(2R)-1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate
CID 170953194
3-[4-[(3S)-3-methoxypiperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120224
1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde
CID 166537251
3-[3-methyl-4-[3-[(1-methylazetidin-3-yl)oxymethyl]azetidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120496
3-[4-(2,8-diazaspiro[4.5]decan-2-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 178005451
tert-butyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 170408492

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 164568094) is 3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCN(CC4CCCCC4)CC3)c21.
What is the InChIKey of 3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is GLRXSUVBFOCMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-26-22-18(28-14-12-27(13-15-28)16-17-6-3-2-4-7-17)8-5-9-19(22)29(24(26)32)20-10-11-21(30)25-23(20)31/h5,8-9,17,20H,2-4,6-7,10-16H2,1H3,(H,25,30,31).
What are the key properties of 3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 439.56 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 164568094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).