N-[2-(1,3-benzodioxol-5-yloxymethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide

C21H23N3O4 — CID 39047408

IUPACN-[2-(1,3-benzodioxol-5-yloxymethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc2c(c1)nc(COc1ccc3c(c1)OCO3)n2C
InChIInChI=1S/C21H23N3O4/c1-13(2)8-21(25)22-14-4-6-17-16(9-14)23-20(24(17)3)11-26-15-5-7-18-19(10-15)28-12-27-18/h4-7,9-10,13H,8,11-12H2,1-3H3,(H,22,25)
InChIKeyVUGWQCIUAJLBGG-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.87
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yloxymethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide

N-[2-(1,3-benzodioxol-5-yloxymethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide (PubChem CID 39047408) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yloxymethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yloxymethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide
PubChem CID39047408
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-[2-(1,3-benzodioxol-5-yloxymethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc2c(c1)nc(COc1ccc3c(c1)OCO3)n2C
InChIInChI=1S/C21H23N3O4/c1-13(2)8-21(25)22-14-4-6-17-16(9-14)23-20(24(17)3)11-26-15-5-7-18-19(10-15)28-12-27-18/h4-7,9-10,13H,8,11-12H2,1-3H3,(H,22,25)
InChIKeyVUGWQCIUAJLBGG-UHFFFAOYSA-N
XLogP3.87
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide
CID 23612883
3-methyl-N-[1-methyl-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]butanamide
CID 4900397
ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate
CID 24761610
3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68662055
N-(1,3-benzodioxol-5-yl)-2-quinolin-6-yloxyacetamide
CID 112978730
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-methylbutanamide
CID 113050208
N-(1,3-benzodioxol-5-yl)-2-(4-propan-2-yloxyanilino)acetamide
CID 109009383
3-methyl-N-[1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)benzimidazol-5-yl]butanamide
CID 50745125
2-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-propylbenzimidazol-5-yl)acetamide
CID 131951300
3-fluoro-N-[2-[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]ethyl]benzamide
CID 46270387
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetamide
CID 2560584
2-(2,1,3-benzothiadiazol-5-yloxy)-N-(2-ethyl-1-methylbenzimidazol-5-yl)acetamide
CID 16672899

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yloxymethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yloxymethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide (CID 39047408) is N-[2-(1,3-benzodioxol-5-yloxymethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yloxymethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yloxymethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc2c(c1)nc(COc1ccc3c(c1)OCO3)n2C.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yloxymethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide?
The InChIKey is VUGWQCIUAJLBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13(2)8-21(25)22-14-4-6-17-16(9-14)23-20(24(17)3)11-26-15-5-7-18-19(10-15)28-12-27-18/h4-7,9-10,13H,8,11-12H2,1-3H3,(H,22,25).
What are the key properties of N-[2-(1,3-benzodioxol-5-yloxymethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide?
N-[2-(1,3-benzodioxol-5-yloxymethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide has a molecular weight of 381.43 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yloxymethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide is sourced from PubChem (CID 39047408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).