N-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

C22H20N4O4 — CID 21008776

IUPACN-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C22H20N4O4/c27-20(23-11-19-24-17-5-1-2-6-18(17)25-19)13-7-8-15-16(10-13)22(29)26(21(15)28)12-14-4-3-9-30-14/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,23,27)(H,24,25)
InChIKeyYLFWHBKKTAWFQG-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.27
Rot. Bonds5

About N-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 21008776) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
PubChem CID21008776
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C22H20N4O4/c27-20(23-11-19-24-17-5-1-2-6-18(17)25-19)13-7-8-15-16(10-13)22(29)26(21(15)28)12-14-4-3-9-30-14/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,23,27)(H,24,25)
InChIKeyYLFWHBKKTAWFQG-UHFFFAOYSA-N
XLogP2.27
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide
CID 112791052
N-[(2-methylphenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 46653554
N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 21008764
N-[(2-fluorophenyl)methyl]-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 26241420
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070
N-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17296175
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
N-[2-(2-methylphenyl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55361052
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119501012
N-(2-amino-2-methylpropyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119626953
N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 1262389
N-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55907000

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (CID 21008776) is N-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is O=C(NCc1nc2ccccc2[nH]1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is YLFWHBKKTAWFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c27-20(23-11-19-24-17-5-1-2-6-18(17)25-19)13-7-8-15-16(10-13)22(29)26(21(15)28)12-14-4-3-9-30-14/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,23,27)(H,24,25).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 21008776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).