2-[[3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione

C28H24N4O3 — CID 55497895

IUPAC2-[[3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C(c1cccc(CN2C(=O)c3ccccc3C2=O)c1)N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C28H24N4O3/c33-26(31-14-6-9-20(17-31)25-29-23-12-3-4-13-24(23)30-25)19-8-5-7-18(15-19)16-32-27(34)21-10-1-2-11-22(21)28(32)35/h1-5,7-8,10-13,15,20H,6,9,14,16-17H2,(H,29,30)
InChIKeyMZCWGMNQFCXKGZ-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.38
Rot. Bonds4

About 2-[[3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione

2-[[3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 55497895) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-[[3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID55497895
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name2-[[3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C(c1cccc(CN2C(=O)c3ccccc3C2=O)c1)N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C28H24N4O3/c33-26(31-14-6-9-20(17-31)25-29-23-12-3-4-13-24(23)30-25)19-8-5-7-18(15-19)16-32-27(34)21-10-1-2-11-22(21)28(32)35/h1-5,7-8,10-13,15,20H,6,9,14,16-17H2,(H,29,30)
InChIKeyMZCWGMNQFCXKGZ-UHFFFAOYSA-N
XLogP4.38
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.38
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

[3-[4-(aminomethyl)phenyl]phenyl]-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 155967933
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 25352744
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 42932421
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 58494516
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 46509091
4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-1-ethylpyridin-2-one
CID 70782693
5-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-3-chloro-1H-pyridin-2-one
CID 56908564
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 95897770
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 51477839
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 42932458
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 55483800
3-(1H-benzimidazol-2-yl)-N-benzylpiperidine-1-carboxamide
CID 42934572

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione (CID 55497895) is 2-[[3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione is O=C(c1cccc(CN2C(=O)c3ccccc3C2=O)c1)N1CCCC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 2-[[3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is MZCWGMNQFCXKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c33-26(31-14-6-9-20(17-31)25-29-23-12-3-4-13-24(23)30-25)19-8-5-7-18(15-19)16-32-27(34)21-10-1-2-11-22(21)28(32)35/h1-5,7-8,10-13,15,20H,6,9,14,16-17H2,(H,29,30).
What are the key properties of 2-[[3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione?
2-[[3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 464.53 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 55497895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).