4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide

C24H21N3O3 — CID 40791013

IUPAC4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C24H21N3O3/c1-26(14-19-15-29-22-8-4-5-9-23(22)30-19)24(28)17-10-12-18(13-11-17)27-16-25-20-6-2-3-7-21(20)27/h2-13,16,19H,14-15H2,1H3/t19-/m0/s1
InChIKeyPDFHLOKMMIGECZ-IBGZPJMESA-N
MW399.45 g/mol
LogP3.94
Rot. Bonds4

About 4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide

4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide (PubChem CID 40791013) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide
PubChem CID40791013
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C24H21N3O3/c1-26(14-19-15-29-22-8-4-5-9-23(22)30-19)24(28)17-10-12-18(13-11-17)27-16-25-20-6-2-3-7-21(20)27/h2-13,16,19H,14-15H2,1H3/t19-/m0/s1
InChIKeyPDFHLOKMMIGECZ-IBGZPJMESA-N
XLogP3.94
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide with MolForge

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Related Compounds

5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 125149975
4-(benzimidazol-1-yl)-N-[2-(diethylamino)-2-oxoethyl]-N-methylbenzamide
CID 31370181
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,3-trimethylquinoxaline-6-carboxamide
CID 42894511
4-(diethylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 43009629
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 31984715
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 9467149
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide
CID 46563445
6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide
CID 39556788
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-imidazol-1-yl-N-methylpyridine-3-carboxamide
CID 31985384
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-imidazol-1-yl-N-methylpyridine-3-carboxamide
CID 47021778
4-(difluoromethoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide
CID 31975786
4-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenoxy]benzamide
CID 56545178

Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide?
The IUPAC name of 4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide (CID 40791013) is 4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide is CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(-n2cnc3ccccc32)cc1.
What is the InChIKey of 4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide?
The InChIKey is PDFHLOKMMIGECZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H21N3O3/c1-26(14-19-15-29-22-8-4-5-9-23(22)30-19)24(28)17-10-12-18(13-11-17)27-16-25-20-6-2-3-7-21(20)27/h2-13,16,19H,14-15H2,1H3/t19-/m0/s1.
What are the key properties of 4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide?
4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide has a molecular weight of 399.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 40791013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).