2-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

C23H22N4O3 — CID 108762237

IUPAC2-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22N4O3/c1-14(27-22(29)16-6-2-3-7-17(16)23(27)30)21(28)26-12-10-15(11-13-26)20-24-18-8-4-5-9-19(18)25-20/h2-9,14-15H,10-13H2,1H3,(H,24,25)
InChIKeyBEQLHOLFMLNPGV-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.95
Rot. Bonds3

About 2-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

2-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 108762237) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID108762237
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name2-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22N4O3/c1-14(27-22(29)16-6-2-3-7-17(16)23(27)30)21(28)26-12-10-15(11-13-26)20-24-18-8-4-5-9-19(18)25-20/h2-9,14-15H,10-13H2,1H3,(H,24,25)
InChIKeyBEQLHOLFMLNPGV-UHFFFAOYSA-N
XLogP2.95
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(cyclopropylmethoxy)propan-1-one
CID 95585939
2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 23738645
2-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 35348582
N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,2-diphenylacetamide
CID 45370047
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one
CID 55576338
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 35348252
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-piperazin-1-ylmethanone
CID 142409937
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-bromo-5-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 71827914
4-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 55536470
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[4-(2-fluorophenyl)phenyl]methanone
CID 46851512
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 33119811
(2S)-2-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 66785121

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (CID 108762237) is 2-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is CC(C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is BEQLHOLFMLNPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-14(27-22(29)16-6-2-3-7-17(16)23(27)30)21(28)26-12-10-15(11-13-26)20-24-18-8-4-5-9-19(18)25-20/h2-9,14-15H,10-13H2,1H3,(H,24,25).
What are the key properties of 2-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
2-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 402.45 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 108762237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).