N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide

C22H22N4O5 — CID 28630800

IUPACN-(1,3-benzodioxol-5-yl)-2-[(1S)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
SMILESCOCCCN1C(=O)[C@H](CC(=O)Nc2ccc3c(c2)OCO3)n2c1nc1ccccc12
InChIInChI=1S/C22H22N4O5/c1-29-10-4-9-25-21(28)17(26-16-6-3-2-5-15(16)24-22(25)26)12-20(27)23-14-7-8-18-19(11-14)31-13-30-18/h2-3,5-8,11,17H,4,9-10,12-13H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyUEULJZAFFPYMPG-KRWDZBQOSA-N
MW422.44 g/mol
LogP2.72
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide (PubChem CID 28630800) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(1S)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
PubChem CID28630800
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(1S)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
SMILESCOCCCN1C(=O)[C@H](CC(=O)Nc2ccc3c(c2)OCO3)n2c1nc1ccccc12
InChIInChI=1S/C22H22N4O5/c1-29-10-4-9-25-21(28)17(26-16-6-3-2-5-15(16)24-22(25)26)12-20(27)23-14-7-8-18-19(11-14)31-13-30-18/h2-3,5-8,11,17H,4,9-10,12-13H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyUEULJZAFFPYMPG-KRWDZBQOSA-N
XLogP2.72
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-[3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 25252347
N-(4-fluorophenyl)-2-[(1R)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 38094585
N-(2-ethylphenyl)-2-[(1R)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 28630784
N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-[(1S,2R)-2-methylcyclohexyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 124817561
N-(3-chloro-2-methylphenyl)-2-[(1S)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 28630808
N-(4-acetamidophenyl)-2-[(1R)-3-butyl-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 29133916
N-(3-fluorophenyl)-2-[(1R)-3-(2-morpholin-4-ylethyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 38094645
N-(3-methoxyphenyl)-2-[(1R)-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 31056639
N-(4-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 43832437
2-[(1S)-3-benzyl-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]-N-(4-methylphenyl)acetamide
CID 31056559
N-(3,4-dimethylphenyl)-2-[(1R)-2-oxo-3-(pyridin-2-ylmethyl)-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 31056906
N-(3,4-difluorophenyl)-2-[(1R)-3-[2-(1H-indol-3-yl)ethyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 29264557

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide (CID 28630800) is N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide is COCCCN1C(=O)[C@H](CC(=O)Nc2ccc3c(c2)OCO3)n2c1nc1ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide?
The InChIKey is UEULJZAFFPYMPG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-29-10-4-9-25-21(28)17(26-16-6-3-2-5-15(16)24-22(25)26)12-20(27)23-14-7-8-18-19(11-14)31-13-30-18/h2-3,5-8,11,17H,4,9-10,12-13H2,1H3,(H,23,27)/t17-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide has a molecular weight of 422.44 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide is sourced from PubChem (CID 28630800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).