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

C20H27N5O4 — CID 164567656

IUPAC3-[5-methoxy-3-methyl-4-[4-(methylamino)piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCNC1CCN(c2c(OC)ccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C20H27N5O4/c1-21-12-8-10-24(11-9-12)18-15(29-3)6-4-13-17(18)23(2)20(28)25(13)14-5-7-16(26)22-19(14)27/h4,6,12,14,21H,5,7-11H2,1-3H3,(H,22,26,27)
InChIKeyHFCSFEXCBJQPMU-UHFFFAOYSA-N
MW401.47 g/mol
LogP0.51
Rot. Bonds4

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

3-[5-methoxy-3-methyl-4-[4-(methylamino)piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 164567656) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[5-methoxy-3-methyl-4-[4-(methylamino)piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-methoxy-3-methyl-4-[4-(methylamino)piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID164567656
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name3-[5-methoxy-3-methyl-4-[4-(methylamino)piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCNC1CCN(c2c(OC)ccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C20H27N5O4/c1-21-12-8-10-24(11-9-12)18-15(29-3)6-4-13-17(18)23(2)20(28)25(13)14-5-7-16(26)22-19(14)27/h4,6,12,14,21H,5,7-11H2,1-3H3,(H,22,26,27)
InChIKeyHFCSFEXCBJQPMU-UHFFFAOYSA-N
XLogP0.51
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methyl-4-[[4-(methylamino)piperidin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138696058
3-(7-methoxy-3-methyl-2-oxo-4-propan-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 164567760
1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde
CID 170952442
3-[4-(4-aminopiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156823555
5-[1-(2,6-dioxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynal
CID 156860952
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 164567593
3-(4-ethyl-3,5-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 176933360
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
3-[3-methyl-2-oxo-5-(4-phosphanylpiperidin-1-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 176963119
3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694181
3-[4-[(3S)-3-methoxypiperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120224

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-3-methyl-4-[4-(methylamino)piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-methoxy-3-methyl-4-[4-(methylamino)piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 164567656) is 3-[5-methoxy-3-methyl-4-[4-(methylamino)piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-methoxy-3-methyl-4-[4-(methylamino)piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-methoxy-3-methyl-4-[4-(methylamino)piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CNC1CCN(c2c(OC)ccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1.
What is the InChIKey of 3-[5-methoxy-3-methyl-4-[4-(methylamino)piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is HFCSFEXCBJQPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-21-12-8-10-24(11-9-12)18-15(29-3)6-4-13-17(18)23(2)20(28)25(13)14-5-7-16(26)22-19(14)27/h4,6,12,14,21H,5,7-11H2,1-3H3,(H,22,26,27).
What are the key properties of 3-[5-methoxy-3-methyl-4-[4-(methylamino)piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-methoxy-3-methyl-4-[4-(methylamino)piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 401.47 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-3-methyl-4-[4-(methylamino)piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 164567656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).