3-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-oxidopiperidin-1-ium-2,6-dione

C19H24N4O5 — CID 171063322

IUPAC3-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-oxidopiperidin-1-ium-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)[NH+]([O-])C2=O)c2cccc(N3CCC(CO)CC3)c21
InChIInChI=1S/C19H24N4O5/c1-20-17-13(21-9-7-12(11-24)8-10-21)3-2-4-14(17)22(19(20)27)15-5-6-16(25)23(28)18(15)26/h2-4,12,15,23-24H,5-11H2,1H3
InChIKeyPQBJQUBZIUEGMU-UHFFFAOYSA-N
MW388.42 g/mol
LogP-0.68
Rot. Bonds3

About 3-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-oxidopiperidin-1-ium-2,6-dione

3-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-oxidopiperidin-1-ium-2,6-dione (PubChem CID 171063322) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-oxidopiperidin-1-ium-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-oxidopiperidin-1-ium-2,6-dione
PubChem CID171063322
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name3-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-oxidopiperidin-1-ium-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)[NH+]([O-])C2=O)c2cccc(N3CCC(CO)CC3)c21
InChIInChI=1S/C19H24N4O5/c1-20-17-13(21-9-7-12(11-24)8-10-21)3-2-4-14(17)22(19(20)27)15-5-6-16(25)23(28)18(15)26/h2-4,12,15,23-24H,5-11H2,1H3
InChIKeyPQBJQUBZIUEGMU-UHFFFAOYSA-N
XLogP-0.68
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-oxidopiperidin-1-ium-2,6-dione?
The IUPAC name of 3-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-oxidopiperidin-1-ium-2,6-dione (CID 171063322) is 3-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-oxidopiperidin-1-ium-2,6-dione.
What is the SMILES notation for 3-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-oxidopiperidin-1-ium-2,6-dione?
The canonical SMILES for 3-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-oxidopiperidin-1-ium-2,6-dione is Cn1c(=O)n(C2CCC(=O)[NH+]([O-])C2=O)c2cccc(N3CCC(CO)CC3)c21.
What is the InChIKey of 3-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-oxidopiperidin-1-ium-2,6-dione?
The InChIKey is PQBJQUBZIUEGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-20-17-13(21-9-7-12(11-24)8-10-21)3-2-4-14(17)22(19(20)27)15-5-6-16(25)23(28)18(15)26/h2-4,12,15,23-24H,5-11H2,1H3.
What are the key properties of 3-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-oxidopiperidin-1-ium-2,6-dione?
3-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-oxidopiperidin-1-ium-2,6-dione has a molecular weight of 388.42 g/mol, XLogP of -0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-oxidopiperidin-1-ium-2,6-dione is sourced from PubChem (CID 171063322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).